{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "LJ1:A:C16 H16 O:224.3:2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol:Cc1cc(cc(c1O)C)C=Cc2ccccc2:InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+:PAHKYLUYTGBFNW-CMDGGOBGSA-N;LJ1:B:C16 H16 O:224.3:2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol:Cc1cc(cc(c1O)C)C=Cc2ccccc2:InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+:PAHKYLUYTGBFNW-CMDGGOBGSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+%%InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+", "reference": "J Med Chem. 2008 Oct 23;51(20):6348-58.", "author": "Johnson, S.M., Connelly, S., Wilson, I.A., Kelly, J.W.", "type": "Inhibitor complex", "ligand_id": "LJ1%%LJ1", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "224.3%%224.3", "inchi_key": "PAHKYLUYTGBFNW-CMDGGOBGSA-N%%PAHKYLUYTGBFNW-CMDGGOBGSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human transthyretin (TTR) in complex with 3,5-Dimethyl-4-hydroxystilbene", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol%%2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol", "ligand_smiles": "Cc1cc(cc(c1O)C)C=Cc2ccccc2%%Cc1cc(cc(c1O)C)C=Cc2ccccc2", "pdb_id": "3CN0", "ec_number": "", "pdb_classification": "Hormone", "mutation_s_field": "No", "ligand_formula": "C16 H16 O%%C16 H16 O", "r_value_free": "0.18899999", "alternative_name": "ATTR, Prealbumin, TBPA", "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).", "resolution": "1.52", "pmid": "18811132", "entry": "S-0201"}