{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "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).", "ligstr": "LJ4:A:C12 H8 Br2 O2:344.0:2,6-dibromo-4-phenoxyphenol:c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br:InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H:CRSZEDOZGJPOHP-UHFFFAOYSA-N;LJ4:B:C12 H8 Br2 O2:344.0:2,6-dibromo-4-phenoxyphenol:c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br:InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H:CRSZEDOZGJPOHP-UHFFFAOYSA-N", "pmid": "18811132", "remarks": "Human transthyretin (TTR) in complex with 1,3-Dibromo-2-hydroxy-5-phenoxybenzene", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H%%InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H", "resolution": "1.8", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%B", "gene_names": "TTR, PALB", "r_value_free": "0.21600000", "pdb_id": "3CN3", "reference": "J Med Chem. 2008 Oct 23;51(20):6348-58.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C12 H8 Br2 O2%%C12 H8 Br2 O2", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0204", "length": "127", "uniprot_ac": "P02766", "author": "Johnson, S.M., Connelly, S., Wilson, I.A., Kelly, J.W.", "ligand_smiles": "c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br%%c1ccc(cc1)Oc2cc(c(c(c2)Br)O)Br", "ligand_mw": "344.0%%344.0", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "2,6-dibromo-4-phenoxyphenol%%2,6-dibromo-4-phenoxyphenol", "pdb_classification": "Hormone", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "CRSZEDOZGJPOHP-UHFFFAOYSA-N%%CRSZEDOZGJPOHP-UHFFFAOYSA-N", "ligand_id": "LJ4%%LJ4"}