{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "B72:A:C20 H24 O4:328.4:{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid:Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O:InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23):QNAZTOHXCZPOSA-UHFFFAOYSA-N;GOL:A:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;B72:B:C20 H24 O4:328.4:{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid:Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O:InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23):QNAZTOHXCZPOSA-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)", "reference": "J Struct Biol. 2011 Feb;173(2):323-32.", "author": "Trivella, D.B., Sairre, M.I., Foguel, D., Lima, L.M., Polikarpov, I.", "type": "Inhibitor complex", "ligand_id": "B72%%GOL%%B72", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%A%%B", "ligand_mw": "328.4%%92.09%%328.4", "inchi_key": "QNAZTOHXCZPOSA-UHFFFAOYSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%QNAZTOHXCZPOSA-UHFFFAOYSA-N", "secondary_structure": "CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECC&CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP#CCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEECTTSCCEEEEEEEEETTEEEEEEEEECC", "amyloid_non_amyloid": "Non-amyloid", "length": "116", "remarks": "Wild type human transthyretin (TTR) complexed with GC-1 (TTRwt:GC-1)", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP; chain-ID B: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP", "ligand_name": "{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid%%GLYCEROL%%{4-[4-hydroxy-3-(1-methylethyl)benzyl]-3,5-dimethylphenoxy}acetic acid", "ligand_smiles": "Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O%%C(C(CO)O)O%%Cc1cc(cc(c1Cc2ccc(c(c2)C(C)C)O)C)OCC(=O)O", "pdb_id": "3NEE", "ec_number": "", "pdb_classification": "TRANSPORT PROTEIN", "mutation_s_field": "No", "ligand_formula": "C20 H24 O4%%C3 H8 O3%%C20 H24 O4", "r_value_free": "0.217", "alternative_name": "ATTR, Prealbumin, TBPA", "description": "They characterized the interactions of the synthetic triiodo L-thyronine analogs and thyroid hormone nuclear receptor TR-Beta-selective agonists GC-1 and GC-24 with the wild type and V30M variant of human transthyretin (TTR). The data indicate that both GC-1 and GC-24 bind to TTR in a non-cooperative manner and are good inhibitors of TTR aggregation", "resolution": "1.55", "pmid": "20937391", "entry": "S-0270"}