{"reference": "", "alternative_name": "", "entry": "S-0151", "gene_names": "", "remarks": "Peptide model of 4-stranded beta-arch; A designed peptide model of early-stage amyloid structures", "secondary_structure": "XTEIRVXGVTIRMRASHAFWVQVPXKEFKHX#CCCCCCCCCCCSCCCSSCCCCCCCCCCCCCC", "chain_id": "A%%A%%A%%A%%A%%A", "inchi": "InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+%%InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3%%InChI=1S/C2H4O/c1-2-3/h2H,1H3%%InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1%%InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1%%InChI=1/H3N/h1H3", "amyloid_non_amyloid": "Amyloid", "pmid": "", "ligand_smiles": "C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O%%CC(C)(CN)N%%CC=O%%C[C@H](C(=O)O)N%%C1C[C@@H](NC1)C(=O)O%%[NH2]", "keyword": "Designed beta-arch", "peptide_protein_sequence": "chain-ID A: XTEIRVXGVTIRMRASHAFWVQVPXKEFKHX", "uniprot_ac": "", "protein_name": "Synthetic", "r_value_free": "", "mutation_s_field": "No", "ligand_mw": "172.18%%88.15%%44.05%%89.09%%115.13%%16.02", "pdb_id": "2NBL", "inchi_key": "QSAWQNUELGIYBC-OLQVQODUSA-N%%OPCJOXGBLDJWRM-UHFFFAOYSA-N%%IKHGUXGNUITLKF-UHFFFAOYSA-N%%QNAYBMKLOCPYGJ-UWTATZPHSA-N%%ONIBWKKTOPOVIA-SCSAIBSYSA-N%%QGZKDVFQNNGYKY-UHFFFAOYAF", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "type": "Fibril", "author": "Kung, V.", "species": "synthetic construct", "ligand_id": "4FU%%4G6%%ACE%%DAL%%DPR%%NH2", "method": "SOLUTION NMR", "ligand_name": "(1R,2S)-cyclohexane-1,2-dicarboxylic acid%%2-methylpropane-1,2-diamine%%ACETYL GROUP%%D-ALANINE%%D-PROLINE%%AMINO GROUP", "global_stoichiometry": "Monomer - A ", "resolution": "", "ligand_formula": "C8 H12 O4%%C4 H12 N2%%C2 H4 O%%C3 H7 N O2%%C5 H9 N O2%%H2 N", "length": "31", "ligstr": "4FU:A:C8 H12 O4:172.18:(1R,2S)-cyclohexane-1,2-dicarboxylic acid:C1CC[C@@H]([C@@H](C1)C(=O)O)C(=O)O:InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+:QSAWQNUELGIYBC-OLQVQODUSA-N;4G6:A:C4 H12 N2:88.15:2-methylpropane-1,2-diamine:CC(C)(CN)N:InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3:OPCJOXGBLDJWRM-UHFFFAOYSA-N;ACE:A:C2 H4 O:44.05:ACETYL GROUP:CC=O:InChI=1S/C2H4O/c1-2-3/h2H,1H3:IKHGUXGNUITLKF-UHFFFAOYSA-N;DAL:A:C3 H7 N O2:89.09:D-ALANINE:C[C@H](C(=O)O)N:InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1:QNAYBMKLOCPYGJ-UWTATZPHSA-N;DPR:A:C5 H9 N O2:115.13:D-PROLINE:C1C[C@@H](NC1)C(=O)O:InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1:ONIBWKKTOPOVIA-SCSAIBSYSA-N;NH2:A:H2 N:16.02:AMINO GROUP:[NH2]:InChI=1/H3N/h1H3:QGZKDVFQNNGYKY-UHFFFAOYAF", "description": "A designed peptide model of early-stage amyloid structures"}