{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "GEN:A:C15 H10 O5:270.24:GENISTEIN:c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O:InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H:TZBJGXHYKVUXJN-UHFFFAOYSA-N;GEN:B:C15 H10 O5:270.24:GENISTEIN:c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O:InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H:TZBJGXHYKVUXJN-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H%%InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H", "reference": "J Struct Biol. 2010 Jun;170(3):522-31.", "author": "Trivella, D.B., Bleicher, L., Palmieri, L.C., Wiggers, H.J., Montanari, C.A., Kelly, J.W., Lima, L.M., Foguel, D., Polikarpov, I.", "type": "Inhibitor complex", "ligand_id": "GEN%%GEN", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "270.24%%270.24", "inchi_key": "TZBJGXHYKVUXJN-UHFFFAOYSA-N%%TZBJGXHYKVUXJN-UHFFFAOYSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHHTCCCSBSCEEEEEEECCCCCCEEEEEEEEETTEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "V30M mutant human transthyretin (TTR) complexed with genistein (V30M:GEN) pH 7.5", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "GENISTEIN%%GENISTEIN", "ligand_smiles": "c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O%%c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O", "pdb_id": "3KGT", "ec_number": "", "pdb_classification": "TRANSPORT PROTEIN", "mutation_s_field": "V30M", "ligand_formula": "C15 H10 O5%%C15 H10 O5", "r_value_free": "0.24100000", "alternative_name": "ATTR, Prealbumin, TBPA", "description": "Isoflavone genistein (GEN) potently inhibits TTR amyloid fibril formation and is therefore a promising candidate for TTR amyloidosis treatment. Genistein elicited considerable increases in both mutant and TTRwt stability. The binding mechanisms of genistein to the TTRwt and to V30M are different and are dependent on apoTTR structure conformations.", "resolution": "1.95", "pmid": "20211733", "entry": "S-0262"}