{"global_stoichiometry": "Homo 2-mer - A2 ", "ligstr": "7BD:A:C16 H13 N O3:267.28:3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid:c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O:InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19):LASWLEUVWJDDBA-UHFFFAOYSA-N;7BD:B:C16 H13 N O3:267.28:3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid:c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O:InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19):LASWLEUVWJDDBA-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)%%InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)", "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": "7BD%%7BD", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "267.28%%267.28", "inchi_key": "LASWLEUVWJDDBA-UHFFFAOYSA-N%%LASWLEUVWJDDBA-UHFFFAOYSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSSEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHTTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHHTCCCSEEEEEEEEEECCCCCCEEEEEEEEETTEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid (inhibitor 15) 69% inhibition", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid%%3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid", "ligand_smiles": "c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O%%c1ccc2c(c1)-c3ccccc3C2=NOCCC(=O)O", "pdb_id": "3GS4", "ec_number": "", "pdb_classification": "HORMONE", "mutation_s_field": "No", "ligand_formula": "C16 H13 N O3%%C16 H13 N O3", "r_value_free": "0.278", "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-0245"}