{"resolution": "1.7", "ligand_mw": "283.11%%283.11", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECSSSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCCCCCCEEEEEEEETTEEEEEEEECCCCC", "inchi": "InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)%%InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P02766", "remarks": "Human transthyretin (TTR) complexed with Diflunisal analogues- TTR.2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-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(cc1c2ccc(cc2Cl)Cl)C(=O)O)O%%c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O", "chain_id": "A%%B", "species": "Homo sapiens", "keyword": "Transthyretin", "ligstr": "3CA:A:C13 H8 Cl2 O3:283.11:2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID:c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O:InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18):SKAFZYDMDHPPJM-UHFFFAOYSA-N;3CA:B:C13 H8 Cl2 O3:283.11:2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID:c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O:InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18):SKAFZYDMDHPPJM-UHFFFAOYSA-N", "pmid": "14711308", "mutation_s_field": "No", "author": "Adamski-Werner, S.L., Palaninathan, S.K., Sacchettini, J.C., Kelly, J.W.", "pdb_id": "2B77", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "SKAFZYDMDHPPJM-UHFFFAOYSA-N%%SKAFZYDMDHPPJM-UHFFFAOYSA-N", "ligand_name": "2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID%%2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID", "ligand_formula": "C13 H8 Cl2 O3%%C13 H8 Cl2 O3", "ligand_id": "3CA%%3CA", "r_value_free": "0.23800000", "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-0087"}