{"resolution": "1.8", "ligand_mw": "408.41%%408.41", "secondary_structure": "KLVFFA#CEEEEC&KLVFFA#CEEEEC&KLVFFA#CEEEEC&KLVFFA#CEEEEC", "inchi": "InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+%%InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P05067", "remarks": "Structure of an amyloid forming peptide KLVFFA from amyloid beta in complex with orange G", "description": "They present atomic structures of fiber-forming segments of proteins involved in Alzheimer's disease in complex with small molecule binders, determined by X-ray microcrystallography. The fiber-like complexes consist of pairs of Beta-sheets, with small molecules binding between the sheets, roughly parallel to the fiber axis. The structures suggest that apolar molecules drift along the fiber, consistent with the observation of nonspecific binding to a variety of amyloid proteins. ", "type": "Fibril", "ligand_smiles": "c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O%%c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O", "chain_id": "B%%D", "species": "synthetic construct", "keyword": "KLVFFA hexapeptide segment from Amyloid beta", "ligstr": "ORA:B:C16 H12 N2 O7 S2:408.41:7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid:c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O:InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+:MPVDXIMFBOLMNW-ISLYRVAYSA-N;ORA:D:C16 H12 N2 O7 S2:408.41:7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid:c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O:InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+:MPVDXIMFBOLMNW-ISLYRVAYSA-N", "pmid": "21695112", "mutation_s_field": "No", "author": "Landau, M., Sawaya, M.R., Faull, K.F., Laganowsky, A., Jiang, L., Sievers, S.A., Liu, J., Barrio, J.R., Eisenberg, D.", "pdb_id": "3OVJ", "amyloid_non_amyloid": "Amyloid", "inchi_key": "MPVDXIMFBOLMNW-ISLYRVAYSA-N%%MPVDXIMFBOLMNW-ISLYRVAYSA-N", "ligand_name": "7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid%%7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid", "ligand_formula": "C16 H12 N2 O7 S2%%C16 H12 N2 O7 S2", "ligand_id": "ORA%%ORA", "r_value_free": "0.22", "protein_name": "Amyloid-beta A4 protein", "gene_names": "", "global_stoichiometry": "Homo 4-mer - A4 ", "alternative_name": "", "peptide_protein_sequence": "chain-ID A: KLVFFA; chain-ID B: KLVFFA; chain-ID C: KLVFFA; chain-ID D: KLVFFA", "pdb_classification": "PROTEIN FIBRIL", "reference": "PLoS Biol. 2011 Jun;9(6):e1001080.", "length": "6", "entry": "S-0281"}