{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "TTR amyloidogenesis can be inhibited through stabilization of the native tetramer state by small molecule binding to the thyroid hormone sites of TTR. They have evaluated a new series of Beta-aminoxypropionic acids (compounds 5-21), with a single aromatic moiety (aryl or fluorenyl) linked through a flexible oxime tether to a carboxylic acid. These compounds are structurally distinct from the native ligand thyroxine and typical halogenated biaryl NSAID-like inhibitors to avoid off-target hormonal or anti-inflammatory activity.", "ligstr": "6BD:A:C17 H15 N O3:281.31:(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid:C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O:InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1:ZHFDVDMCVXUGGF-NSHDSACASA-N;6BD:B:C17 H15 N O3:281.31:(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid:C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O:InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1:ZHFDVDMCVXUGGF-NSHDSACASA-N", "pmid": "19621084", "remarks": "Human transthyretin (TTR) complexed with (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid (inhibitor 16) 69% inhibition", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1%%InChI=1S/C17H15NO3/c1-11(17(19)20)10-21-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11H,10H2,1H3,(H,19,20)/t11-/m0/s1", "resolution": "1.85", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCSEEEEEEETTTTEECCSCEEEEEEECTTSSEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCCCCCCEEEEEEEETTEEEEEEEECCCCC", "chain_id": "A%%B", "gene_names": "TTR, PALB", "r_value_free": "0.26899999", "pdb_id": "3GS0", "reference": "PLoS One. 2009 Jul 21;4(7):e6290.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C17 H15 N O3%%C17 H15 N O3", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0244", "length": "127", "uniprot_ac": "P02766", "author": "Palaninathan, S.K., Mohamedmohaideen, N.N., Orlandini, E., Ortore, G., Nencetti, S., Lapucci, A., Rossello, A., Freundlich, J.S., Sacchettini, J.C.", "ligand_smiles": "C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O%%C[C@@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)O", "ligand_mw": "281.31%%281.31", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid%%(2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid", "pdb_classification": "HORMONE", "global_stoichiometry": "Homo 2-mer - A2 ", "inchi_key": "ZHFDVDMCVXUGGF-NSHDSACASA-N%%ZHFDVDMCVXUGGF-NSHDSACASA-N", "ligand_id": "6BD%%6BD"}