{"resolution": "1.6", "ligand_mw": "234.2%%234.2", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCCCCCCEEEEEEEETTEEEEEEEECCCCC", "inchi": "InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)%%InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P02766", "remarks": "Human transthyretin (TTR) complexed with diflunisal analogues- TTR. 2',6'-Difluorobiphenyl-4-carboxylic Acid", "description": "Analogues of diflunisal, an FDA-approved nonsteroidal antiinflammatory drug (NSAID), were synthesized and evaluated as inhibitors of transthyretin (TTR) aggregation, including amyloid fibril formation. Biophysical studies reveal that inhibitors dramatically slow tetramer dissociation (the rate-determining step of amyloidogenesis) over a duration of 168 h. This appears to be achieved through ground-state stabilization, which raises the kinetic barrier for tetramer dissociation.", "type": "Inhibitor complex", "ligand_smiles": "c1cc(c(c(c1)F)c2ccc(cc2)C(=O)O)F%%c1cc(c(c(c1)F)c2ccc(cc2)C(=O)O)F", "chain_id": "A%%B", "species": "Homo sapiens", "keyword": "Transthyretin", "ligstr": "26C:A:C13 H8 F2 O2:234.2:2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID:c1cc(c(c(c1)F)c2ccc(cc2)C(=O)O)F:InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17):CWWIIKLXUPZDOG-UHFFFAOYSA-N;26C:B:C13 H8 F2 O2:234.2:2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID:c1cc(c(c(c1)F)c2ccc(cc2)C(=O)O)F:InChI=1S/C13H8F2O2/c14-10-2-1-3-11(15)12(10)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17):CWWIIKLXUPZDOG-UHFFFAOYSA-N", "pmid": "14711308", "mutation_s_field": "No", "author": "Adamski-Werner, S.L., Palaninathan, S.K., Sacchettini, J.C., Kelly, J.W.", "pdb_id": "2F7I", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "CWWIIKLXUPZDOG-UHFFFAOYSA-N%%CWWIIKLXUPZDOG-UHFFFAOYSA-N", "ligand_name": "2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID%%2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID", "ligand_formula": "C13 H8 F2 O2%%C13 H8 F2 O2", "ligand_id": "26C%%26C", "r_value_free": "0.252", "protein_name": "Transthyretin", "gene_names": "TTR, PALB", "global_stoichiometry": "Homo 4-mer - A4 ", "alternative_name": "ATTR, Prealbumin, TBPA", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "pdb_classification": "HORMONE/GROWTH FACTOR", "reference": "J Med Chem. 2004 Jan 15;47(2):355-74", "length": "127", "entry": "S-0096"}