{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "In the present work, greatly improved inhibitors have been designed and tested by taking into account that thyroid hormones are unique in human biochemistry owing to the presence of multiple iodine atoms in their molecules which are probed to interact with specific halogen binding domains sitting at the TTR binding channel. The new TTR fibrillogenesis inhibitors are based on the diflunisal core structure because diflunisal is a registered salicylate drug with NSAID activity now undergoing clinical trials for TTR amyloid diseases.", "ligstr": "IFB:A:C16 H12 F2 I N O4:447.17:N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE:c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O:InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22):YZQVXOZCPWWABX-UHFFFAOYSA-N;IFB:B:C16 H12 F2 I N O4:447.17:N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE:c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O:InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22):YZQVXOZCPWWABX-UHFFFAOYSA-N", "pmid": "19125186", "remarks": "Crystal structure of transthyretin in complex with iododiflunisal-betaAlaOH", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)%%InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)", "resolution": "1.8", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEEC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHHTCCCSEEEEEEEEEECSSSCCEEEEEEEEETTEEEEEEEEEC", "chain_id": "A%%B", "gene_names": "TTR, PALB", "r_value_free": "0.226", "pdb_id": "3FCB", "reference": "PLoS One. 2009;4(1):e4124.", "keyword": "transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C16 H12 F2 I N O4%%C16 H12 F2 I N O4", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN", "entry": "S-0228", "length": "124", "uniprot_ac": "P02766", "author": "Mairal, T., Nieto, J., Pinto, M., Almeida, M.R., Gales, L., Ballesteros, A., Barluenga, J., Perez, J.J., Vazquez, J.T., Centeno, N.B., Saraiva, M.J., Damas, A.M., Planas, A., Arsequell, G., Valencia, G.", "ligand_smiles": "c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O%%c1cc(c(cc1F)F)c2cc(c(c(c2)I)O)C(=O)NCCC(=O)O", "ligand_mw": "447.17%%447.17", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE%%N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE", "pdb_classification": "HORMONE BINDING PROTEIN", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "YZQVXOZCPWWABX-UHFFFAOYSA-N%%YZQVXOZCPWWABX-UHFFFAOYSA-N", "ligand_id": "IFB%%IFB"}