{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "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", "ligstr": "ACE:A:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;MPD:A:C6 H14 O2:118.17:(4S)-2-METHYL-2,4-PENTANEDIOL:C[C@@H](CC(C)(C)O)O:InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1:SVTBMSDMJJWYQN-YFKPBYRVSA-N;NH2:A:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:B:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:B:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:C:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:C:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:D:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:D:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:E:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:E:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;PO4:E:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;ACE:F:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:F:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:G:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:G:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:H:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:H:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:I:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:I:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;PO4:I:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;ACE:J:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:J:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:K:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:K:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:L:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:L:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:M:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:M:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;PO4:M:O4 P -3:94.97:PHOSPHATE ION:[O-]P(=O)([O-])[O-]:InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3:NBIIXXVUZAFLBC-UHFFFAOYSA-K;ACE:N:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:N:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:O:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:O:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:P:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:P:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:Q:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;CO3:Q:C O3 -2:60.01:CARBONATE ION:C(=O)([O-])[O-]:InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2:BVKZGUZCCUSVTD-UHFFFAOYSA-L;NH2:Q:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:R:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:R:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:S:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:S:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:T:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:T:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:U:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:U:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:V:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:V:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:W:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:W:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:X:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:X:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:Y:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:Y:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:Z:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:Z:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:a:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:a:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:b:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:b:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:c:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:c:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:d:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:d:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:e:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:e:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF;ACE:f:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;NH2:f:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF", "pmid": "30061717", "remarks": "Cross-alpha Amyloid-like Structure alphaAmL, 2nd form", "amyloid_non_amyloid": "Amyloid", "type": "Fibril", "inchi": "InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1/H3N/h1H3", "resolution": "2.5", "species": "synthetic construct", "secondary_structure": "XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHTCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCCSTHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHTCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCSHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCTHHHHHHHHHHHHHHHHHHHHHHCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCTHHHHHHHHHHHHHHHHHHHHHHCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHTTTCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHHHHCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHTTCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHTCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCTHHHHHHHHHHHHHHHHHHHHHTCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCTHHHHHHHHHHHHHHHHHHHHTCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCTTHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHTTCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHTCCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHHCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCHHHHHHHHHHHHHHHHHHHHHHCCC&XSKLLELLRKLLEALHKAIELLEKWGX#CCCHHHHHHHHHHHHHHHHHHHTTCCC", "chain_id": "A%%A%%A%%B%%B%%C%%C%%D%%D%%E%%E%%E%%F%%F%%G%%G%%H%%H%%I%%I%%I%%J%%J%%K%%K%%L%%L%%M%%M%%M%%N%%N%%O%%O%%P%%P%%Q%%Q%%Q%%R%%R%%S%%S%%T%%T%%U%%U%%V%%V%%W%%W%%X%%X%%Y%%Y%%Z%%Z%%a%%a%%b%%b%%c%%c%%d%%d%%e%%e%%f%%f", "gene_names": "", "r_value_free": "0.27699999", "pdb_id": "6D02", "reference": "Nat Chem Biol. 2018 Sep;14(9):870-875.", "keyword": "alpha-Amyloid peptide alphaAmL", "protein_name": "synthetic construct", "ligand_formula": "C2 H4 O%%C6 H14 O2%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%O4 P -3%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%O4 P -3%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%O4 P -3%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%C O3 -2%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N%%C2 H4 O%%H2 N", "peptide_protein_sequence": "chain-ID A: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID B: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID C: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID D: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID E: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID F: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID G: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID H: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID I: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID J: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID K: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID L: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID M: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID N: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID O: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID P: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID Q: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID R: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID S: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID T: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID U: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID V: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID W: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID X: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID Y: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID Z: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID a: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID b: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID c: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID d: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID e: XSKLLELLRKLLEALHKAIELLEKWGX; chain-ID f: XSKLLELLRKLLEALHKAIELLEKWGX", "entry": "S-0531", "length": "27", "uniprot_ac": "", "author": "Zhang, S.Q., Huang, H., Yang, J., Kratochvil, H.T., Lolicato, M., Liu, Y., Shu, X., Liu, L., DeGrado, W.F.", "ligand_smiles": "CC=O%%C[C@@H](CC(C)(C)O)O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%[O-]P(=O)([O-])[O-]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%[O-]P(=O)([O-])[O-]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%[O-]P(=O)([O-])[O-]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%C(=O)([O-])[O-]%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]%%CC=O%%[NH2]", "ligand_mw": "44.05%%118.17%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%94.97%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%94.97%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%94.97%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%60.01%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02%%44.05%%16.02", "alternative_name": "", "ligand_name": "ACETYL GROUP%%(4S)-2-METHYL-2,4-PENTANEDIOL%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%PHOSPHATE ION%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%PHOSPHATE ION%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%PHOSPHATE ION%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%CARBONATE ION%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP%%ACETYL GROUP%%AMINO GROUP", "pdb_classification": "DE NOVO PROTEIN", "global_stoichiometry": "Homo 32-mer - A32 ", "inchi_key": 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"ligand_id": "ACE%%MPD%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%PO4%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%PO4%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%PO4%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%CO3%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2%%ACE%%NH2"}