CPAD 2.0

Entry	PDB ID	Protein Name	Species	Length	Mutation(s)	Class	Type	Method	Resolution (Å)	PMID
S-0511	6C3S	Transthyretin	Homo sapiens	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.6	29626847
S-0512	6C3T	Transthyretin	Homo sapiens	6	D38A	Amyloid	Fibril	X-RAY DIFFRACTION	1.0	29626847
S-0513	6C4O	Transthyretin	Homo sapiens	7	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.79	29626847
S-0514	6C4X	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	3.55	30061717
S-0515	6C4Y	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.5	30061717
S-0516	6C4Z	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	3.3	30061717
S-0517	6C50	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.5	30061717
S-0518	6C51	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.0	30061717
S-0519	6C52	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.6	30061717
S-0520	6C88	Transthyretin	Homo sapiens	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.85	29626847
S-0521	6CB9	TDP-43	Homo sapiens	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.1	29786080
S-0522	6CEW	TDP-43	Homo sapiens	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.2	29786080
S-0523	6CF4	TAR DNA-binding protein 43	Homo sapiens	6	A315T	Non-amyloid	Fibril	ELECTRON CRYSTALLOGRAPHY	0.75	29786080
S-0524	6CFH	TAR DNA-binding protein 43	Homo sapiens	11	No	Amyloid	Fibril	ELECTRON CRYSTALLOGRAPHY		29786080
S-0525	6CG3	Amyloid-beta	synthetic construct	16	No	Non-amyloid	Fibril	X-RAY DIFFRACTION	2.03	29627987
S-0526	6CG4	Amyloid-beta	synthetic construct	16	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.08	29627987
S-0527	6CG5	Amyloid-beta	synthetic construct	16	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.08	29627987
S-0528	6CO3	Amyloid-beta		227 , 214 , 11	No	Non-amyloid	Inhibitor complex	X-RAY DIFFRACTION	2.38	29686315
S-0529	6CU7	Alpha-synuclein	Homo sapiens	140	No	Amyloid	Fibril	ELECTRON MICROSCOPY	3.5	30190461
S-0530	6CU8	Alpha-synuclein	Homo sapiens	140	No	Amyloid	Fibril	ELECTRON MICROSCOPY	3.6	30190461
S-0531	6D02	synthetic construct	synthetic construct	27	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.5	30061717
S-0532	6DIX	Immunoglobulin Light-Chain Variable Domain	Homo sapiens	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.0	30355736
S-0533	6DIY	Immunoglobulin Light-Chain Variable Domain	Homo sapiens	5	No	Amyloid	Fibril	X-RAY DIFFRACTION	0.9	30355736
S-0534	6DJ0	Immunoglobulin Light-Chain Variable Domain	Homo sapiens	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.3	30355736
S-0535	6DSO	Serum amyloid A-2 protein	Mus musculus	83	No	Amyloid	Fibril	ELECTRON MICROSCOPY	3.0	30846696
S-0536	6E00	Teixobactin	Eleftheria terrae	11	No	Amyloid	Fibril	X-RAY DIFFRACTION	2.2	30296063
S-0537	6EEX	InaZ protein	Pseudomonas syringae	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.1	30867917
S-0538	6EKA	Podospora anserina S mat+ genomic DNA chromosome 3	supercontig 2, Podospora anserina	78	No	Amyloid	Protein	SOLID-STATE NMR
S-0539	6FG4	Psm alpha-1	Staphylococcus aureus	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.1	30158633
S-0540	6FGR	Psm alpha-4	Staphylococcus aureus	6	No	Amyloid	Fibril	X-RAY DIFFRACTION	1.5	30158633

Structure

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View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

Y

T

I

A

L

6

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

AMYLOID FORMING PEPTIDE YTIAAL FROM TRANSTHYRETIN

They study amyloidogenic segments of transthyretin (TTR). TTR is a transporter of thyroxine and retinol in the blood and cerebrospinal fluid. When mutated and/or as a result of aging, TTR aggregates into amyloid fibrils that accumulate in organs such as the heart. The segments from the C-terminal region of TTR form in-register steric-zippers with highly-interdigitated, wet interfaces, whereas the Beta-strand B from the N-terminal region of TTR forms an out-of-register assembly, previously associated with oligomeric formation.

Literature

PMID:	29626847
Author(s):	Saelices, L., Sievers, S.A., Sawaya, M.R., Eisenberg, D.S.
Reference:	Protein Sci. 2018 Jul;27(7):1295-1303.

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Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Transthyretin
Alternative Name:
Gene Name:
Sequence Length:	6
Species:	Homo sapiens
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	TYR-THR-ILE-ALA-ALA-LEU

Structure Information

PDB ID:	6C3S
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 20-mer - A20
PDB Classification:	PROTEIN FIBRIL
Method:	X-RAY DIFFRACTION
Resolution (Å):	1.6
R free:	0.244

Structure

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View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 2

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 3

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 4

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 5

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 6

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 7

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Chain 8

1

X

S

K

L

I

L

S

E

A

L

H

L

A

I

L

I

K

W

25

26

G

X

27

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaAmmem

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	cross-alpha amyloid-like membrane peptide alpha-AmMEM

Structure Information

PDB ID:	6C4X
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 8-mer - A8
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	3.55
R free:	0.345

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	A	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	A	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	B	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	B	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	E	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	F	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	G	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	H	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ZN	H	Zn 2	65.41	ZINC ION	[Zn+2]	PTFCDOFLOPIGGS-UHFFFAOYSA-N

Structure

Press 'p' to pause
View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 2

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 3

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 4

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 5

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 6

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 7

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 8

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 9

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 10

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 11

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 12

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 13

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 14

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 15

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 16

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 17

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 18

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaAmG

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	Cross-alpha Amyloid-like Structure alphaAmG

Structure Information

PDB ID:	6C4Y
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 18-mer - A18
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.5
R free:	0.259

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	A	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	A	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	B	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	E	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	F	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	G	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	H	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	I	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	J	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	J	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	K	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	L	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	M	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	N	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	N	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	O	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	P	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Q	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	R	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF

Structure

Press 'p' to pause
View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 2

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 3

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 4

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 5

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 6

1

X

S

K

L

E

L

R

K

L

G

E

A

L

H

K

A

I

E

L

E

K

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Chain 7

1

X

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Chain 8

1

X

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Chain 9

1

X

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26

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Chain 10

1

X

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Chain 11

1

X

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Chain 12

1

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Chain 13

1

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Chain 14

1

X

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A

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25

26

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Chain 15

1

X

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A

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A

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25

26

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27

Chain 16

1

X

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25

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Chain 17

1

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Chain 18

1

X

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26

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27

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaAmG - low resolution

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	Cross-alpha Amyloid-like Structure alphaAmG - low resolution

Structure Information

PDB ID:	6C4Z
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 18-mer - A18
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	3.3
R free:	0.27699999

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	A	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	A	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	B	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	E	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	F	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	G	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	H	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	I	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	J	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	J	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	K	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	L	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	M	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	N	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	N	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	O	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	P	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Q	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	R	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF

Structure

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View interactive contact network

Sequence & Sec. Str.

Chain 1

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Chain 2

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Chain 3

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Chain 4

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Chain 5

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Chain 6

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Chain 7

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Chain 8

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Chain 9

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Chain 10

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Chain 11

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Chain 12

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Chain 13

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Chain 14

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Chain 15

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Chain 16

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Chain 17

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Chain 18

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Chain 19

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Chain 20

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Chain 21

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Chain 22

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Chain 23

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Chain 24

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Chain 25

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Chain 26

1

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Chain 27

1

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Chain 28

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Chain 29

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Chain 30

1

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Chain 31

1

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Chain 32

1

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Chain 33

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Chain 34

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Chain 35

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Chain 36

1

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Chain 37

1

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Chain 38

1

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Chain 39

1

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Chain 40

1

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Chain 41

1

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Chain 42

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Chain 43

1

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Chain 44

1

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Chain 45

1

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Chain 46

1

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Chain 47

1

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Chain 48

1

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Chain 49

1

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Chain 50

1

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Chain 51

1

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Chain 52

1

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Chain 53

1

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Chain 54

1

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Chain 55

1

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Chain 56

1

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Chain 57

1

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Chain 58

1

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K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 59

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 60

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 61

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 62

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 63

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 64

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 65

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 66

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 67

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 68

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 69

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 70

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 71

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 72

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 73

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 74

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 75

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 76

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 77

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 78

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 79

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 80

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 81

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 82

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 83

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 84

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 85

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 86

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 87

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 88

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 89

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 90

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 91

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 92

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 93

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 94

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 95

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 96

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 97

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 98

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 99

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 100

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 101

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 102

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 103

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 104

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 105

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 106

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 107

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 108

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 109

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 110

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 111

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 112

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 113

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 114

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 115

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 116

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 117

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 118

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 119

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 120

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 121

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 122

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 123

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 124

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 125

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 126

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 127

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 128

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 129

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 130

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 131

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 132

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 133

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 134

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 135

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 136

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 137

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 138

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 139

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 140

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 141

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 142

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 143

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 144

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 145

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 146

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 147

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 148

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 149

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 150

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 151

1

X

S

K

L

E

L

R

K

L

S

E

A

L

H

K

A

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Chain 152

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Chain 153

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Chain 154

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Chain 155

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Chain 156

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Chain 157

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Chain 158

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Chain 159

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Chain 160

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Chain 161

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Chain 162

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Chain 163

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Chain 164

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Chain 165

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Chain 166

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Chain 167

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Chain 168

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Chain 169

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Chain 170

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Chain 171

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Chain 172

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Chain 173

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Chain 174

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Chain 175

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Chain 176

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Chain 177

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Chain 178

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Chain 179

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Chain 180

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Chain 181

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Chain 182

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Chain 183

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Chain 184

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Chain 185

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Chain 186

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Chain 187

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Chain 188

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Chain 189

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Chain 190

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Chain 191

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Chain 192

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Chain 193

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Chain 194

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Chain 195

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Chain 196

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Chain 197

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Chain 198

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Chain 199

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Chain 200

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Chain 201

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Chain 202

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Chain 203

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Chain 204

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Chain 205

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Chain 206

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Chain 207

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Chain 208

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Chain 209

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Chain 210

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Chain 211

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Chain 212

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Chain 213

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Chain 214

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Chain 215

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Chain 216

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Chain 217

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Chain 218

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Chain 219

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Chain 220

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Chain 221

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Chain 222

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Chain 223

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Chain 224

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Chain 225

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Chain 226

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Chain 227

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Chain 228

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Chain 229

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Chain 230

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Chain 231

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Chain 232

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Chain 233

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Chain 234

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Chain 235

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Chain 236

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Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaAmS

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	Cross-alpha Amyloid-like Structure alphaAmS

Structure Information

PDB ID:	6C50
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 236-mer - A236
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.5
R free:	0.24600000

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	11	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	11	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	12	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	12	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	13	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	13	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	13	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	14	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	14	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	14	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	21	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	21	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	22	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	22	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	23	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	23	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	24	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	24	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	24	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	31	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	31	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	32	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	32	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	32	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	33	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	33	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	34	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	34	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	41	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	41	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	42	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	42	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	42	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	43	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	43	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	43	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	44	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	44	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	44	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	51	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	51	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	52	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	52	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	53	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	53	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	54	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	54	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	61	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	61	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	62	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	62	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	62	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	63	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	63	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	64	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	64	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	71	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	71	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	72	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	72	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	72	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	73	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	73	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	74	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	74	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	74	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	81	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	81	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	81	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	82	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	82	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	82	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	83	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	83	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	83	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	84	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	84	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	91	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	91	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	92	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	92	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	92	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	93	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	93	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	93	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	94	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	94	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	A1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	A1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	A1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	A2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	A2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	A3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	A3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	A3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	A4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	A4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	A4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	B1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	B2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	B3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	B3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	B4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	B4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	C2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	C2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	D1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	D1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	D2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	D2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	E1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	E1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	E2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	E3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	E3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	E4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	E4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	F1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	F2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	F3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	F3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	F4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	F4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	F4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	G1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	G2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
MPD	G2	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	G2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	G3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	G3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	G4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	H1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	H1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	H2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	H2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	H3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	H3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	H4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	I1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	I2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	I3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	I3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	I4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	I4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	J1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	J1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	J2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	J2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	J2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	J3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	J3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	J4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	J4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	K1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	K2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	K2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	K3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	K4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	L1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	L2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	L2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	L3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	L3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	L4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	L4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	M1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	M2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	M2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	M3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	M4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	N1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	N1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	N1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	N2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	N2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	N3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	N3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	N4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	N4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	O1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	O1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	O2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	O2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	O3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	O3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	O4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	P1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	P2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	P2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	P3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	P3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	P4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Q1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	Q2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	Q2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	Q3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	Q3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Q4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	R1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	R2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	R3	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	R3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	R4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	R4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	S1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	S1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	S1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	S2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	S2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	S2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	S3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	S3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	S4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	S4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	T1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	T1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	T2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	T2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	T2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	T3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	T3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	T3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	T4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	T4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	U1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	U1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	U1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	U2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	U2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	U2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	U3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	U3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	U4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	U4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	V1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	V1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	V2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	V2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	V3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	V3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	V4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	V4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	W1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	W1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	W2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	W2	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	W2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	W3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	W3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	W4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	W4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	W4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	X1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	X1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	X2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	X2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	X3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	X3	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	X3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	X4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	X4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	X4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Y1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Y1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Y2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Y2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Y3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Y3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Y4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	Y4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	Y4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Z1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	Z1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	Z1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Z2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Z2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Z3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	Z3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	Z3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Z4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	Z4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	Z4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	a1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	a1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	a2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	a2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	a3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	a3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	a4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	a4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	a4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	b1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	b1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	b1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	b2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	b2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	b3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	b3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	b4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	b4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	b4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	c1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	c1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	c2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	c2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	c3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	c3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	c4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	c4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	c4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	d1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	d1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	d1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	d2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	d2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	d2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	d3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	d3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	d4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	d4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	e1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	e1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	e1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	e2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	e2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	e3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	e3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	e4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	e4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	e4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	f1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	f1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	f2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	f2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	f3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	f3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	f4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	f4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	f4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	g1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	g1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	g1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	g2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	g2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	g3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	g3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	g4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	g4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	g4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	h1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	h1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	h2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	h2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	h2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	h3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	h3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	h4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	h4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	i1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	i1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	i1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	i2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	i2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	i2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	i3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	i3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	i4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	i4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	j1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	j1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	j1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	j2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	j2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	j3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	j3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	j3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	j4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	j4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	k1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	k1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	k2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	k2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	k3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	k3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	k4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	k4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	k4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	l1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	l1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	l2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	l2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	l3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	l3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	l4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	l4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	m1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	m1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	m2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	m2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	m2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	m3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	m3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	m3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	m4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	m4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	m4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	n1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	n1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	n2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	n2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	n2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	n3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	n3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	n4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	n4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	o1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	o1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	o2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	o2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	o3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	o3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	o4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	o4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	o4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	p1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	p1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	p2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	p2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	p3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	p3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	p4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	p4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	q1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	q1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	q1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	q2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	q2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	q3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	q3	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	q3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	q4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	q4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	r1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	r1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	r2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	r2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	r2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	r3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	r3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	r3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	r4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	r4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	s1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	s1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	s2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	s2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	s2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	s3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	s3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	s4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	s4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	t1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	t1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	t1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	t2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	t2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	t3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	t3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	t3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	t4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	t4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	u1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	u1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	u2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	u2	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	u2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	u3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	u3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	u3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	u4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	u4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	v1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	v1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	v2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	v2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	v3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	v3	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	v3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	v4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	v4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	w1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	w1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	w2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	w2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	w3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	w3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	w4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	w4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	w4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	x1	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	x1	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	x1	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	x2	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	x2	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	x3	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	x3	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	x4	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
FMT	x4	C H2 O2	46.03	FORMIC ACID	C(=O)O	BDAGIHXWWSANSR-UHFFFAOYSA-N
NH2	x4	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF

Structure

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View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 2

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 3

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 4

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaAmL

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

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Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	Cross-alpha Amyloid-like Structure alphaAmL

Structure Information

PDB ID:	6C51
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 4-mer - A4
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.0
R free:	0.262

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	A	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	A	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
PO4	A	O4 P -3	94.97	PHOSPHATE ION	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K
ACE	B	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	B	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
PO4	B	O4 P -3	94.97	PHOSPHATE ION	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K
ACE	C	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	D	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	D	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
PO4	D	O4 P -3	94.97	PHOSPHATE ION	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K

Structure

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View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

S

K

L

E

L

R

K

L

Q

E

A

E

H

K

A

R

E

L

Q

E

K

W

25

26

G

X

27

Chain 2

1

X

S

K

L

E

L

R

K

L

Q

E

A

E

H

K

A

R

E

L

Q

E

K

W

25

26

G

X

27

Chain 3

1

X

S

K

L

E

L

R

K

L

Q

E

A

E

H

K

A

R

E

L

Q

E

K

W

25

26

G

X

27

Chain 4

1

X

S

K

L

E

L

R

K

L

Q

E

A

E

H

K

A

R

E

L

Q

E

K

W

25

26

G

X

27

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaTet

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	Cross-alpha Amyloid-like Structure alphaTet

Structure Information

PDB ID:	6C52
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	omo 2-mer - A2
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	1.6
R free:	0.222

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	A	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	A	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
GOL	B	C3 H8 O3	92.09	GLYCEROL	C(C(CO)O)O	PEDCQBHIVMGVHV-UHFFFAOYSA-N
NH2	B	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF

Structure

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Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

V

A

V

H

V

F

6

Chain 2

1

V

A

V

H

V

F

6

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

STRUCTURE OF THE AMYLOID FORMING PEPTIDE VAVHVF FROM TRANSTHYRETIN

They study amyloidogenic segments of transthyretin (TTR). TTR is a transporter of thyroxine and retinol in the blood and cerebrospinal fluid. When mutated and/or as a result of aging, TTR aggregates into amyloid fibrils that accumulate in organs such as the heart. The segments from the C-terminal region of TTR form in-register steric-zippers with highly-interdigitated, wet interfaces, whereas the Beta-strand B from the N-terminal region of TTR forms an out-of-register assembly, previously associated with oligomeric formation.

Literature

PMID:	29626847
Author(s):	Saelices, L., Sievers, S.A., Sawaya, M.R., Eisenberg, D.S.
Reference:	Protein Sci. 2018 Jul;27(7):1295-1303.

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Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Transthyretin
Alternative Name:
Gene Name:
Sequence Length:	6
Species:	Homo sapiens
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	VAL-ALA-VAL-HIS-VAL-PHE

Structure Information

PDB ID:	6C88
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 20-mer - A20
PDB Classification:	PROTEIN FIBRIL
Method:	X-RAY DIFFRACTION
Resolution (Å):	1.85
R free:	0.17800000

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
GOL	B	C3 H8 O3	92.09	GLYCEROL	C(C(CO)O)O	PEDCQBHIVMGVHV-UHFFFAOYSA-N

Structure

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Sequence & Sec. Str.

Chain 1

1

N

F

G

T

F

S

6

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Segment NFGTFS, with familial mutation A315T and phosphorylated threonine, from the low complexity domain of TDP-43, residues 312-317

To uncover the structural origins of two modes of Beta-sheet-rich aggregation (reversible stress granules and irreversible pathogenic amyloid), they have determined ten structures of segments of the LCD of human TDP-43. Six of these segments form steric zippers characteristic of the spines of pathogenic amyloid fibrils; four others form LARKS, the labile amyloid-like interactions characteristic of protein hydrogels and proteins found in membraneless organelles, including stress granules.

Literature

PMID:	29786080
Author(s):	Guenther, E.L., Cao, Q., Trinh, H., Lu, J., Sawaya, M.R., Cascio, D., Boyer, D.R., Rodriguez, J.A., Hughes, M.P., Eisenberg, D.S.
Reference:	Nat Struct Mol Biol. 2018 Jun;25(6):463-471.

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Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	TAR DNA-binding protein 43
Alternative Name:
Gene Name:
Sequence Length:	6
Species:	Homo sapiens
Mutation(s):	A315T
E.C. Number:
UniProt ID:	Q13148
Keyword(s):	NFGTFS

Structure Information

PDB ID:	6CF4
Amyloid Category:	Non-amyloid
Type:	Fibril
Global Stoichiometry:	Homo 10-mer - A10
PDB Classification:	PROTEIN FIBRIL
Method:	ELECTRON CRYSTALLOGRAPHY
Resolution (Å):	0.75
R free:	0.251

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
TPO	A	C4 H10 N O6 P	199.1	PHOSPHOTHREONINE	C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O	USRGIUJOYOXOQJ-GBXIJSLDSA-N

Structure

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Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

A

L

V

F

A

E

D

A

I

X

L

A

V

16

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Macrocyclic peptide derived from Abeta(17-36) - (ORN)LV(PHI)FAED(ORN)AII(2-nitrobenzylglycine)L(ORN)V

Blocking intermolecular hydrogen bonds that stabilize amyloid oligomers provides a general strategy to control the biological and biophysical properties of amyloid-forming peptides. They describe the design, synthesis, and characterization of macrocyclic Beta-hairpin peptides that are derived from amyloidogenic peptides and contain the N-2-nitrobenzyl photolabile protecting group. Each peptide contains two heptapeptide segments from ABeta 16-36 or ABeta 17-36 constrained into Beta-hairpins. The N-2-nitrobenzyl group is appended to the amide backbone of Gly 33 to disrupt the oligomerization of the peptides by disrupting intermolecular hydrogen bonds. N-2-nitrobenzyl groups can either block assembly into discrete oligomers or permit formation of trimers, hexamers, and dodecamers.

Literature

PMID:	29627987
Author(s):	Salveson, P.J., Haerianardakani, S., Thuy-Boun, A., Kreutzer, A.G., Nowick, J.S.
Reference:	J Am Chem Soc. 2018 May 2;140(17):5842-5852.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Amyloid-beta
Alternative Name:
Gene Name:
Sequence Length:	16
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	ORN-LEU-VAL-PHI-PHE-ALA-GLU-ASP-ORN-ALA-ILE-ILE-EZY-LEU-ORN-VAL

Structure Information

PDB ID:	6CG3
Amyloid Category:	Non-amyloid
Type:	Fibril
Global Stoichiometry:	Homo 20-mer - A20
PDB Classification:	NEUROPEPTIDE
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.03
R free:	0.255

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
EZY	A	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
ORN	A	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N
PHI	A	C9 H10 I N O2	291.09	IODO-PHENYLALANINE	c1cc(ccc1C[C@@H](C(=O)O)N)I	PZNQZSRPDOEBMS-QMMMGPOBSA-N

Structure

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Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

A

C

V

F

C

E

D

A

I

X

L

A

V

16

Chain 2

1

A

C

V

F

C

E

D

A

I

X

L

A

V

16

Chain 3

1

A

C

V

F

C

E

D

A

I

X

L

A

V

16

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Covalently crosslinked trimer of a macrocyclic peptide derived from Abeta(17-36) - (ORN)LCVFFCED(ORN)AII(2-nitrobenzylglycine)L(ORN)V

Blocking intermolecular hydrogen bonds that stabilize amyloid oligomers provides a general strategy to control the biological and biophysical properties of amyloid-forming peptides. They describe the design, synthesis, and characterization of macrocyclic Beta-hairpin peptides that are derived from amyloidogenic peptides and contain the N-2-nitrobenzyl photolabile protecting group. Each peptide contains two heptapeptide segments from ABeta 16-36 or ABeta 17-36 constrained into Beta-hairpins. The N-2-nitrobenzyl group is appended to the amide backbone of Gly 33 to disrupt the oligomerization of the peptides by disrupting intermolecular hydrogen bonds. N-2-nitrobenzyl groups can either block assembly into discrete oligomers or permit formation of trimers, hexamers, and dodecamers.

Literature

PMID:	29627987
Author(s):	Salveson, P.J., Haerianardakani, S., Thuy-Boun, A., Kreutzer, A.G., Nowick, J.S.
Reference:	J Am Chem Soc. 2018 May 2;140(17):5842-5852.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Amyloid-beta
Alternative Name:
Gene Name:
Sequence Length:	16
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	ORN-CYS-VAL-PHE-PHE-CYS-GLU-ASP-ORN-ALA-ILE-ILE-EZY-LEU-ORN-VAL

Structure Information

PDB ID:	6CG4
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 20-mer - A20
PDB Classification:	NEUROPEPTIDE
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.08
R free:	0.263

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
EZY	A	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
IOD	A	I -1	126.9	IODIDE ION	[I-]	XMBWDFGMSWQBCA-UHFFFAOYSA-M
ORN	A	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N
EZY	B	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
IOD	B	I -1	126.9	IODIDE ION	[I-]	XMBWDFGMSWQBCA-UHFFFAOYSA-M
MPD	B	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
ORN	B	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N
EZY	C	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
IOD	C	I -1	126.9	IODIDE ION	[I-]	XMBWDFGMSWQBCA-UHFFFAOYSA-M
ORN	C	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N

Structure

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Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

A

C

V

F

C

E

D

A

I

X

L

A

V

16

Chain 2

1

A

C

V

F

C

E

D

A

I

X

L

A

V

16

Chain 3

1

A

C

V

F

C

E

D

A

I

X

L

A

V

16

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Covalently crosslinked trimer of a macrocyclic peptide derived from Abeta (17-36) - (ORN)LCVFFCED(ORN)AII(2-nitrobenzylglycine)L(ORN)V

Blocking intermolecular hydrogen bonds that stabilize amyloid oligomers provides a general strategy to control the biological and biophysical properties of amyloid-forming peptides. They describe the design, synthesis, and characterization of macrocyclic Beta-hairpin peptides that are derived from amyloidogenic peptides and contain the N-2-nitrobenzyl photolabile protecting group. Each peptide contains two heptapeptide segments from ABeta 16-36 or ABeta 17-36 constrained into Beta-hairpins. The N-2-nitrobenzyl group is appended to the amide backbone of Gly 33 to disrupt the oligomerization of the peptides by disrupting intermolecular hydrogen bonds. N-2-nitrobenzyl groups can either block assembly into discrete oligomers or permit formation of trimers, hexamers, and dodecamers.

Literature

PMID:	29627987
Author(s):	Salveson, P.J., Haerianardakani, S., Thuy-Boun, A., Kreutzer, A.G., Nowick, J.S.
Reference:	J Am Chem Soc. 2018 May 2;140(17):5842-5852.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Amyloid-beta
Alternative Name:
Gene Name:
Sequence Length:	16
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	ORN-CYS-VAL-PHE-PHE-CYS-GLU-ASP-ORN-ALA-ILE-ILE-EZY-LEU-ORN-VAL

Structure Information

PDB ID:	6CG5
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 20-mer - A20
PDB Classification:	NEUROPEPTIDE
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.08
R free:	0.242

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
EZY	A	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
ORN	A	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N
EZY	B	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
ORN	B	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N
EZY	C	C9 H10 N2 O4	210.19	N-[(2-nitrophenyl)methyl]glycine	c1ccc(c(c1)CNCC(=O)O)N(=O)=O	PRJCIUDMDQNJCJ-UHFFFAOYSA-N
ORN	C	C5 H12 N2 O2	132.16	L-ornithine	C(C[C@@H](C(=O)O)N)CN	AHLPHDHHMVZTML-BYPYZUCNSA-N

Structure

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Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

Q

V

Q

L

V

E

S

G

V

Q

P

G

R

S

L

R

L

S

C

A

S

25

26

G

F

A

F

S

Y

G

M

H

W

V

R

Q

A

P

G

K

G

L

E

W

V

A

V

50

51

I

W

F

D

G

T

K

Y

T

D

S

V

K

G

R

F

T

I

S

R

D

N

S

75

76

K

N

T

L

Y

L

Q

M

N

T

L

R

A

E

D

T

A

V

Y

C

A

R

D

R

100

101

G

I

G

A

R

G

P

Y

M

D

V

W

G

K

G

T

V

T

V

S

A

125

126

S

T

K

G

P

S

V

F

P

L

A

P

S

K

S

T

S

G

T

A

L

G

150

151

C

L

V

K

D

Y

F

P

E

P

V

T

V

S

W

N

S

G

A

L

T

S

G

V

H

175

176

T

F

P

A

V

L

Q

S

G

L

Y

S

L

S

V

T

V

P

S

L

200

201

G

T

Q

T

Y

I

C

N

V

N

H

K

P

S

N

T

K

V

D

K

R

V

E

P

K

225

226

S

C

227

Chain 2

1

D

I

Q

M

T

Q

S

P

S

L

S

A

S

V

G

D

R

V

T

I

T

C

R

A

25

26

S

Q

S

I

S

Y

L

N

W

Y

Q

K

P

G

K

A

P

K

L

I

Y

A

50

51

A

S

L

Q

S

G

V

P

S

R

F

S

G

S

G

S

G

T

D

F

T

L

T

I

75

76

S

L

Q

P

E

D

F

A

T

Y

C

Q

S

Y

S

T

P

L

T

F

G

100

101

G

T

K

V

E

I

K

R

T

V

A

P

S

V

F

I

F

P

S

D

E

Q

L

125

126

K

S

G

T

A

S

V

C

L

N

F

Y

P

R

E

A

K

V

Q

W

K

V

150

151

D

N

A

L

Q

S

G

N

S

Q

E

S

V

T

E

Q

D

S

K

D

S

T

Y

S

L

175

176

S

T

L

T

L

S

K

A

D

Y

E

K

H

K

V

Y

A

C

E

V

T

H

Q

G

200

201

L

S

P

V

T

K

S

F

N

R

G

E

C

214

Chain 3

1

D

A

E

F

R

H

D

S

G

Y

E

11

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

aducanumab abeta complex

Aducanumab, a human-derived antibody targeting amyloid-Beta (ABeta), is in Phase 3 clinical trials for the treatment of Alzheimer's disease. The crystal structure of the Fab fragment of aducanumab bound to its epitope peptide reveals that aducanumab binds to the N terminus of ABeta in an extended conformation, distinct from those seen in structures with other antibodies that target this immunodominant epitope. Aducanumab recognizes a compact epitope that sits in a shallow pocket on the antibody surface.

Literature

PMID:	29686315
Author(s):	Arndt, J.W., Qian, F., Smith, B.A., Quan, C., Kilambi, K.P., Bush, M.W., Walz, T., Pepinsky, R.B., Bussiere, T., Hamann, S., Cameron, T.O., Weinreb, P.H.
Reference:	Sci Rep. 2018 Apr 23;8(1):6412.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Amyloid-beta
Alternative Name:	ABPP, APPI, Alzheimer disease amyloid protein, Amyloid precursor protein, Amyloid-beta precursor protein, Cerebral vascular amyloid peptide, PreA4, Protease nexin-II
Gene Name:	APP, A4, AD1
Sequence Length:	227 , 214 , 11
Species:
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):

Structure Information

PDB ID:	6CO3
Amyloid Category:	Non-amyloid
Type:	Inhibitor complex
Global Stoichiometry:	Homo 2-mer -A2
PDB Classification:	IMMUNE SYSTEM
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.38
R free:	0.235

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
SO4	H	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L

Structure

Press 'p' to pause
View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 2

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 3

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 4

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 5

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 6

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 7

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 8

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 9

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 10

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 11

1

X

S

K

L

E

L

R

K

L

E

A

L

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A

I

E

L

E

K

W

25

26

G

X

27

Chain 12

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

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L

E

K

W

25

26

G

X

27

Chain 13

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 14

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 15

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 16

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 17

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 18

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 19

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

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W

25

26

G

X

27

Chain 20

1

X

S

K

L

E

L

R

K

L

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A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 21

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 22

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 23

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 24

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

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L

E

K

W

25

26

G

X

27

Chain 25

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 26

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 27

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 28

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 29

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 30

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 31

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Chain 32

1

X

S

K

L

E

L

R

K

L

E

A

L

H

K

A

I

E

L

E

K

W

25

26

G

X

27

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Cross-alpha Amyloid-like Structure alphaAmL, 2nd form

They crystallographically characterize designed peptides that assemble into spiraling cross-Alpha amyloid-like structures, which resemble twisted Beta-amyloid fibrils. The peptides form helical dimers, stabilized by packing of small and apolar residues, and the dimers further assemble into cross-Alpha amyloid-like fibrils with superhelical pitches ranging from 170?A to 200?A. When a small residue that appeared critical for packing was converted to leucine, it resulted in structural rearrangement to a helical polymer. all of the AlphaAm peptides showed time-dependent increases in the fluorescence intensity of ThT, with no apparent lag time in the kinetic traces

Literature

PMID:	30061717
Author(s):	Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.
Reference:	Nat Chem Biol. 2018 Sep;14(9):870-875.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	synthetic construct
Alternative Name:
Gene Name:
Sequence Length:	27
Species:	synthetic construct
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	alpha-Amyloid peptide alphaAmL

Structure Information

PDB ID:	6D02
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 32-mer - A32
PDB Classification:	DE NOVO PROTEIN
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.5
R free:	0.27699999

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
ACE	A	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
MPD	A	C6 H14 O2	118.17	(4S)-2-METHYL-2,4-PENTANEDIOL	C[C@@H](CC(C)(C)O)O	SVTBMSDMJJWYQN-YFKPBYRVSA-N
NH2	A	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	B	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	B	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	C	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	C	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	D	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	D	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	E	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	E	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
PO4	E	O4 P -3	94.97	PHOSPHATE ION	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K
ACE	F	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	F	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	G	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	G	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	H	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	H	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	I	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	I	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
PO4	I	O4 P -3	94.97	PHOSPHATE ION	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K
ACE	J	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	J	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	K	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	K	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	L	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	L	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	M	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	M	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
PO4	M	O4 P -3	94.97	PHOSPHATE ION	[O-]P(=O)([O-])[O-]	NBIIXXVUZAFLBC-UHFFFAOYSA-K
ACE	N	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	N	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	O	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	O	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	P	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	P	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Q	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
CO3	Q	C O3 -2	60.01	CARBONATE ION	C(=O)([O-])[O-]	BVKZGUZCCUSVTD-UHFFFAOYSA-L
NH2	Q	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	R	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	R	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	S	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	S	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	T	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	T	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	U	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	U	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	V	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	V	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	W	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	W	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	X	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	X	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Y	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Y	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	Z	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	Z	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	a	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	a	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	b	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	b	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	c	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	c	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	d	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	d	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	e	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	e	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF
ACE	f	C2 H4 O	44.05	ACETYL GROUP	CC=O	IKHGUXGNUITLKF-UHFFFAOYSA-N
NH2	f	H2 N	16.02	AMINO GROUP	[NH2]	QGZKDVFQNNGYKY-UHFFFAOYAF

Structure

Press 'p' to pause
View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

X

I

S

X

I

S

T

A

K

I

11

Chain 2

1

X

I

S

X

I

S

T

A

K

I

11

Chain 3

1

X

I

S

X

I

S

T

A

K

I

11

Chain 4

1

X

I

S

X

I

S

T

A

K

I

11

Chain 5

1

X

I

S

X

I

S

T

A

K

I

11

Chain 6

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Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Structure of a N-Me-p-iodo-D-Phe1,N-Me-D-Gln4,Lys10-teixobactin analogue

The structure of a derivative of the antibiotic teixobactin shows that its supramolecular assembly through the formation of antiparallel Beta-sheets creates binding sites for oxyanions. An active derivative of teixobactin containing lysine in place of allo-enduracididine assembles to form amyloid-like fibrils.

Literature

PMID:	30296063
Author(s):	Yang, H., Wierzbicki, M., Du Bois, D.R., Nowick, J.S.
Reference:	J Am Chem Soc. 2018 Oct 31;140(43):14028-14032.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Teixobactin
Alternative Name:
Gene Name:
Sequence Length:	11
Species:	Eleftheria terrae
Mutation(s):	No
E.C. Number:
UniProt ID:
Keyword(s):	N-Me-p-iodo-D-Phe1, N-Me-D-Gln4, Lys10-teixobactin analogue

Structure Information

PDB ID:	6E00
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 32-mer - A32
PDB Classification:	ANTIBIOTIC
Method:	X-RAY DIFFRACTION
Resolution (Å):	2.2
R free:	0.24600000

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
28J	A	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	A	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	A	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	A	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	A	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	B	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	B	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	B	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	B	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	B	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	C	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	C	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	C	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	C	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	C	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	D	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	D	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	D	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	D	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	D	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	E	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	E	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	E	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	E	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	E	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	F	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	F	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	F	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	F	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	F	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	G	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	G	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	G	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	G	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	G	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	H	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	H	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	H	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	H	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	H	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	I	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	I	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	I	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	I	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	I	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	J	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	J	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	J	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	J	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	J	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	K	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	K	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	K	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	K	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	K	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	L	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	L	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	L	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	L	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	L	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	M	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	M	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	M	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	M	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	M	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	N	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	N	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	N	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	N	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	N	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	O	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	O	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	O	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	O	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	O	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	P	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	P	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	P	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	P	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	P	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	a	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	a	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	a	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	a	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	a	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	b	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	b	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	b	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	b	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	b	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	c	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	c	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	c	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	c	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	c	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	d	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	d	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	d	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	d	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	d	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	e	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	e	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	e	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	e	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	e	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	f	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	f	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	f	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	f	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	f	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	g	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	g	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	g	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	g	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	g	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	h	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	h	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	h	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	h	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	h	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	i	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	i	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	i	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	i	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	i	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	j	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	j	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	j	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	j	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	j	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	k	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	k	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	k	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	k	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	k	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	l	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	l	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	l	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	l	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	l	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	m	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	m	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	m	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	m	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	m	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	n	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	n	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	n	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	n	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	n	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	o	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	o	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	o	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	o	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	o	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L
28J	p	C6 H13 N O2	131.17	D-alloisoleucine	CC[C@H](C)[C@H](C(=O)O)N	AGPKZVBTJJNPAG-CRCLSJGQSA-N
DTH	p	C4 H9 N O3	119.12	D-THREONINE	C[C@@H]([C@H](C(=O)O)N)O	AYFVYJQAPQTCCC-STHAYSLISA-N
HJV	p	C6 H12 N2 O3	160.17	N~2~-methyl-D-glutamine	CN[C@H](CCC(=O)N)C(=O)O	KSZFSNZOGAXEGH-SCSAIBSYSA-N
HJY	p	C10 H12 I N O2	305.11	4-iodo-N-methyl-D-phenylalanine	CN[C@H](Cc1ccc(cc1)I)C(=O)O	CAHSXUAIDOEVFH-SECBINFHSA-N
SO4	p	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L

Structure

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Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

I

K

V

I

K

6

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Crystal Structure of the Amyloid-like IIKVIK Segment from the S. aureus Biofilm-associated PSMalpha1

They show that PSMAlpha1 and PSMAlpha4, involved in biofilm structuring, form canonical cross-Beta amyloid fibrils wherein Beta-sheets tightly mate through steric zipper interfaces, conferring high stability. Contrastingly, a truncated PSMAlpha3 has antibacterial activity, forms reversible fibrils, and reveals two polymorphic and atypical Beta-rich fibril architectures. These architectures are radically different from both the cross-Alpha fibrils formed by full-length PSMAlpha3, and from the canonical cross-Beta fibrils.

Literature

PMID:	30158633
Author(s):	Salinas, N., Colletier, J.P., Moshe, A., Landau, M.
Reference:	Nat Commun. 2018 Aug 29;9(1):3512.

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Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Psm alpha-1
Alternative Name:
Gene Name:
Sequence Length:	6
Species:	Staphylococcus aureus
Mutation(s):	No
E.C. Number:
UniProt ID:	H9BRQ5
Keyword(s):	Phenol-soluble modulin alpha 1 peptide

Structure Information

PDB ID:	6FG4
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 18-mer - A18
PDB Classification:	PROTEIN FIBRIL
Method:	X-RAY DIFFRACTION
Resolution (Å):	1.1
R free:	0.19399999

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
SO4	A	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L

Structure

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View interactive contact network
Protein Contacts Atlas

Sequence & Sec. Str.

Chain 1

1

I

K

I

K

6

Chain 2

1

I

K

I

K

6

Helix: Magenta; Strand: Yellow; Coil & Turn: White.

Charged residues and Proline are highlighed in blue.

Description

Crystal Structure of the Amyloid-like IIKIIK Segment from the S. aureus Biofilm-associated PSMalpha4

They show that PSMAlpha1 and PSMAlpha4, involved in biofilm structuring, form canonical cross-Beta amyloid fibrils wherein Beta-sheets tightly mate through steric zipper interfaces, conferring high stability. Contrastingly, a truncated PSMAlpha3 has antibacterial activity, forms reversible fibrils, and reveals two polymorphic and atypical Beta-rich fibril architectures. These architectures are radically different from both the cross-Alpha fibrils formed by full-length PSMAlpha3, and from the canonical cross-Beta fibrils.

Literature

PMID:	30158633
Author(s):	Salinas, N., Colletier, J.P., Moshe, A., Landau, M.
Reference:	Nat Commun. 2018 Aug 29;9(1):3512.

Download

Entry:	CSV JSON
Structure:	PDB CIF FASTA
Contact Network:	CSV JSON

Protein Information

Protein Name:	Psm alpha-4
Alternative Name:
Gene Name:
Sequence Length:	6
Species:	Staphylococcus aureus
Mutation(s):	No
E.C. Number:
UniProt ID:	H9BRQ8
Keyword(s):	Psm alpha-4

Structure Information

PDB ID:	6FGR
Amyloid Category:	Amyloid
Type:	Fibril
Global Stoichiometry:	Homo 18-mer - A18
PDB Classification:	PROTEIN FIBRIL
Method:	X-RAY DIFFRACTION
Resolution (Å):	1.5
R free:	0.221

Ligand Information

Ligand ID	Chain ID	Ligand Formula	Ligand MW	Ligand Name	Ligand SMILES	InChI Key
EDO	B	C2 H6 O2	62.07	1,2-ETHANEDIOL	C(CO)O	LYCAIKOWRPUZTN-UHFFFAOYSA-N
SO4	B	O4 S -2	96.06	SULFATE ION	[O-]S(=O)(=O)[O-]	QAOWNCQODCNURD-UHFFFAOYSA-L

Structure database of aggregation related proteins and peptides

Displaying 511 to 540 records out of 565 records fetched.

PMID:
Author(s):	Martinez, D., Daskalov, A., Andreas, L., Bardiaux, B., Coustou, V., Stanek, J., Berbon, M., Noubhani, A., Kauffmann, B., Wall, J.S., Pintacuda, G., Saupe, S., Habenstein, B., Loquet, A.
Reference: