{"resolution": "1.52", "ligand_mw": "354.04%%354.04", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "inchi": "InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+%%InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+", "method": "X-RAY DIFFRACTION", "ec_number": "", "uniprot_ac": "P02766", "remarks": "Human transthyretin (TTR) in complex with 3,5-Dibromo-4-hydroxystilbene", "description": "To develop potent and highly selective transthyretin (TTR) amyloidogenesis inhibitors, it is useful to systematically optimize the three substructural elements that compose a typical TTR kinetic stabilizer: the two aryl rings and the linker joining them. They have evaluated bisaryl molecules with linker substructures to determine how these linkages influence inhibitor potency and selectivity. These linkers connect one unsubstituted aromatic ring to either a 3,5-X 2 or a 3,5-X 2-4-OH phenyl substructure (X = Br or CH 3).", "type": "Inhibitor complex", "ligand_smiles": "c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br%%c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br", "chain_id": "A%%B", "species": "Homo sapiens", "keyword": "Transthyretin", "ligstr": "LJ2:A:C14 H10 Br2 O:354.04:2,6-dibromo-4-[(E)-2-phenylethenyl]phenol:c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br:InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+:WMVYUPRIADVLTH-VOTSOKGWSA-N;LJ2:B:C14 H10 Br2 O:354.04:2,6-dibromo-4-[(E)-2-phenylethenyl]phenol:c1ccc(cc1)C=Cc2cc(c(c(c2)Br)O)Br:InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+:WMVYUPRIADVLTH-VOTSOKGWSA-N", "pmid": "18811132", "mutation_s_field": "No", "author": "Johnson, S.M., Connelly, S., Wilson, I.A., Kelly, J.W.", "pdb_id": "3CN1", "amyloid_non_amyloid": "Non-amyloid", "inchi_key": "WMVYUPRIADVLTH-VOTSOKGWSA-N%%WMVYUPRIADVLTH-VOTSOKGWSA-N", "ligand_name": "2,6-dibromo-4-[(E)-2-phenylethenyl]phenol%%2,6-dibromo-4-[(E)-2-phenylethenyl]phenol", "ligand_formula": "C14 H10 Br2 O%%C14 H10 Br2 O", "ligand_id": "LJ2%%LJ2", "r_value_free": "0.188", "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", "reference": "J Med Chem. 2008 Oct 23;51(20):6348-58.", "length": "127", "entry": "S-0202"}