{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "The effect of shifting the residue pairing of the Beta-hairpins on the structures of the oligomers that form is explored through X-ray crystallography. Three residue pairings were investigated using constrained macrocyclic Beta-hairpins in which ABeta 30-36 is juxtaposed with ABeta 17-23 , ABeta 16-22 , and ABeta 15-21 . The ABeta 16-22 -ABeta 30-36 pairing forms a compact ball-shaped dodecamer composed of fused triangular trimers. This dodecamer may help explain the structures of the trimers and dodecamers formed by full-length ABeta.", "ligstr": "ORN:A:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:A:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:A:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:B:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:B:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:B:C3 H7 N 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O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:G:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:G:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:G:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:H:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:H:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:H:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:I:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:I:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:I:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:J:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:J:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:J:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:K:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:K:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:K:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:L:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:L:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:L:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:M:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:M:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:M:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:N:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:N:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:N:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:O:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:O:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:O:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N;ORN:P:C5 H12 N2 O2:132.16:L-ornithine:C(C[C@@H](C(=O)O)N)CN:InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1:AHLPHDHHMVZTML-BYPYZUCNSA-N;PHI:P:C9 H10 I N O2:291.09:IODO-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)I:InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1:PZNQZSRPDOEBMS-QMMMGPOBSA-N;SAR:P:C3 H7 N O2:89.09:SARCOSINE:CNCC(=O)O:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6):FSYKKLYZXJSNPZ-UHFFFAOYSA-N", "pmid": "28683555", "remarks": "X-ray Crystallographic Structure of a Compact Dodecamer from a Peptide Derived from A beta 16-36.", "amyloid_non_amyloid": "Amyloid", "type": "Peptide", "inchi": 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"resolution": "2.52", "species": "synthetic construct", "secondary_structure": "ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC&ALVFFAEDAAIIGLMV#CCEEEEECCCEEEEEC", "chain_id": "A%%A%%A%%B%%B%%B%%C%%C%%C%%D%%D%%D%%E%%E%%E%%F%%F%%F%%G%%G%%G%%H%%H%%H%%I%%I%%I%%J%%J%%J%%K%%K%%K%%L%%L%%L%%M%%M%%M%%N%%N%%N%%O%%O%%O%%P%%P%%P", "gene_names": "", "r_value_free": "0.281", "pdb_id": "5V65", "reference": "Org Lett. 2017 Jul 7;19(13):3462-3465.", "keyword": "ORN-LEU-VAL-PHI-PHE-ALA-GLU-ASP-ORN-ALA-ILE-ILE-SAR-LEU-MET-VAL", "protein_name": "Amyloid-beta", "ligand_formula": "C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2%%C5 H12 N2 O2%%C9 H10 I N O2%%C3 H7 N O2", "peptide_protein_sequence": "chain-ID A: ALVFFAEDAAIIGLMV; chain-ID B: ALVFFAEDAAIIGLMV; chain-ID C: ALVFFAEDAAIIGLMV; chain-ID D: ALVFFAEDAAIIGLMV; chain-ID E: ALVFFAEDAAIIGLMV; chain-ID F: ALVFFAEDAAIIGLMV; chain-ID G: ALVFFAEDAAIIGLMV; chain-ID H: ALVFFAEDAAIIGLMV; chain-ID I: ALVFFAEDAAIIGLMV; chain-ID J: ALVFFAEDAAIIGLMV; chain-ID K: ALVFFAEDAAIIGLMV; chain-ID L: ALVFFAEDAAIIGLMV; chain-ID M: ALVFFAEDAAIIGLMV; chain-ID N: ALVFFAEDAAIIGLMV;; chain-ID O: ALVFFAEDAAIIGLMV; chain-ID P: ALVFFAEDAAIIGLMV", "entry": "S-0474", "length": "16", "uniprot_ac": "", "author": "Salveson, P.J., Spencer, R.K., Kreutzer, A.G., Nowick, J.S.", "ligand_smiles": 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"ligand_mw": "132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09%%132.16%%291.09%%89.09", "alternative_name": "", "ligand_name": "L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE%%L-ornithine%%IODO-PHENYLALANINE%%SARCOSINE", "pdb_classification": "DE NOVO PROTEIN", "global_stoichiometry": "", "inchi_key": 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