{"global_stoichiometry": "Homo 2-mer - A2 ", "ligstr": "1BD:A:C11 H10 F3 N O3:261.2:3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid:c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F:InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+:NBNFAYOWJREHBN-VIZOYTHASA-N;1BD:B:C11 H10 F3 N O3:261.2:3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid:c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F:InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+:NBNFAYOWJREHBN-VIZOYTHASA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+%%InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+", "reference": "PLoS One. 2009 Jul 21;4(7):e6290.", "author": "Palaninathan, S.K., Mohamedmohaideen, N.N., Orlandini, E., Ortore, G., Nencetti, S., Lapucci, A., Rossello, A., Freundlich, J.S., Sacchettini, J.C.", "type": "Inhibitor complex", "ligand_id": "1BD%%1BD", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "261.2%%261.2", "inchi_key": "NBNFAYOWJREHBN-VIZOYTHASA-N%%NBNFAYOWJREHBN-VIZOYTHASA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECCCCCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCCCCCCEEEEEEEETTEEEEEEEECCCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11) 43% inhibition", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid%%3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid", "ligand_smiles": "c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F%%c1ccc(c(c1)C=NOCCC(=O)O)C(F)(F)F", "pdb_id": "3GLZ", "ec_number": "", "pdb_classification": "HORMONE", "mutation_s_field": "No", "ligand_formula": "C11 H10 F3 N O3%%C11 H10 F3 N O3", "r_value_free": "0.273", "alternative_name": "ATTR, Prealbumin, TBPA", "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.", "resolution": "1.78", "pmid": "19621084", "entry": "S-0240"}