{"global_stoichiometry": "Homo 4-mer - A4", "ligstr": "4BF:A:C9 H10 Br N O2:244.09:4-BROMO-L-PHENYLALANINE:c1cc(ccc1C[C@@H](C(=O)O)N)Br:InChI=1S/C9H10BrNO2/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:PEMUHKUIQHFMTH-QMMMGPOBSA-N;HAO:A:C10 H11 N3 O5:253.21:{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid:COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O:InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17):GRLLMVZTTMERGI-UHFFFAOYSA-N;nan:A:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-UHFFFAOYSA-N;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;TBU:A:C4 H10 O:74.12:TERTIARY-BUTYL ALCOHOL:CC(C)(C)O:InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3:DKGAVHZHDRPRBM-UHFFFAOYSA-N", "uniprot_ac": "", "inchi": "InChI=1S/C9H10BrNO2/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%%InChI=1S/C10H11N3O5/c1-18-7-3-2-5(12-9(15)10(16)17)4-6(7)8(14)13-11/h2-4H,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)%%InChI=1S/Na/q+1%%InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1%%InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3", "reference": "", "author": "Pham, J.D., Chim, N., Goulding, C.W., Nowick, J.S.", "type": "Fibril", "ligand_id": "4BF%%HAO%%nan%%ORN%%TBU", "species": "synthetic construct", "method": "X-RAY DIFFRACTION", "keyword": "cyclo[Gln-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-(delta-linked-Orn)-Hao-Lys-Hao-(p-bromoPhe)-Thr-(delta-linked-Orn)]", "gene_names": "", "chain_id": "A%%A%%A%%A%%A", "ligand_mw": "244.09%%253.21%%22.99%%132.16%%74.12", "inchi_key": "PEMUHKUIQHFMTH-QMMMGPOBSA-N%%GRLLMVZTTMERGI-UHFFFAOYSA-N%%FKNQFGJONOIPTF-UHFFFAOYSA-N%%AHLPHDHHMVZTML-BYPYZUCNSA-N%%DKGAVHZHDRPRBM-UHFFFAOYSA-N", "secondary_structure": "TAQKLVFFAEDAXKXY#CCCCCCCCCCCCCCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "16", "remarks": "Crystal structure of QKLVFFAED nonapeptide segment from amyloid beta incorporated into a macrocyclic beta-sheet template", "protein_name": "Amyloid-Beta", "peptide_protein_sequence": "chain-ID A: TAQKLVFFAEDAXKXY", "ligand_name": "4-BROMO-L-PHENYLALANINE%%{[3-(hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid%%SODIUM ION%%L-ornithine%%TERTIARY-BUTYL ALCOHOL", "ligand_smiles": "c1cc(ccc1C[C@@H](C(=O)O)N)Br%%COc1ccc(cc1C(=O)NN)NC(=O)C(=O)O%%[Na+]%%C(C[C@@H](C(=O)O)N)CN%%CC(C)(C)O", "pdb_id": "4IVH", "ec_number": "", "pdb_classification": "DE NOVO PROTEIN", "mutation_s_field": "No", "ligand_formula": "C9 H10 Br N O2%%C10 H11 N3 O5%%Na 1%%C5 H12 N2 O2%%C4 H10 O", "r_value_free": "0.271", "alternative_name": "", "description": "Crystal structure of QKLVFFAED nonapeptide segment from amyloid beta incorporated into a macrocyclic beta-sheet template", "resolution": "1.77", "pmid": "", "entry": "S-0332"}