{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "CJZ:A:C13 H9 Cl2 N O3:298.12:2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid:c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl:InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19):AKTRZQGZDAYEOG-UHFFFAOYSA-N;CJZ:B:C13 H9 Cl2 N O3:298.12:2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid:c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl:InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19):AKTRZQGZDAYEOG-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19)%%InChI=1S/C13H9Cl2NO3/c14-9-5-7(6-10(15)12(9)17)16-11-4-2-1-3-8(11)13(18)19/h1-6,16-17H,(H,18,19)", "reference": "Proc Natl Acad Sci U S A. 2010 Nov 23;107(47):20483-8.", "author": "Kolstoe, S.E., Mangione, P.P., Bellotti, V., Taylor, G.W., Tennent, G.A., Deroo, S., Morrison, A.J., Cobb, A.J., Coyne, A., McCammon, M.G., Warner, T.D., Mitchell, J., Gill, R., Smith, M.D., Ley, S.V., Robinson, C.V., Wood, S.P., Pepys, M.B.", "type": "Inhibitor complex", "ligand_id": "CJZ%%CJZ", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "298.12%%298.12", "inchi_key": "AKTRZQGZDAYEOG-UHFFFAOYSA-N%%AKTRZQGZDAYEOG-UHFFFAOYSA-N", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCCCCCCEEEEEEEETTEEEEEEEECCCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "127", "remarks": "Human Transthyretin (TTR) complexed with 2-((3,5-dichloro-4-hydroxyphenyl)amino)benzoic acid", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid%%2-[(3,5-dichloro-4-hydroxyphenyl)amino]benzoic acid", "ligand_smiles": "c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl%%c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)O)Cl", "pdb_id": "3M1O", "ec_number": "", "pdb_classification": "HORMONE", "mutation_s_field": "No", "ligand_formula": "C13 H9 Cl2 N O3%%C13 H9 Cl2 N O3", "r_value_free": "0.171", "alternative_name": "ATTR, Prealbumin, TBPA", "description": "They have designed ligands that are rapidly bound by native wild-type TTR in whole serum and even more avidly by amyloidogenic TTR variants. X-ray crystallographic analysis shows simultaneous occupation of both T4 binding sites in each tetrameric TTR molecule by the pair of ligand head groups. Ligand binding by native TTR was irreversible under physiological conditions, and it stabilized the tetrameric assembly and inhibited amyloidogenic aggregation more potently than other known ligands. These superstabilizers are orally bioavailable and exhibit low inhibitory activity against cyclooxygenase (COX).", "resolution": "1.2", "pmid": "21059958", "entry": "S-0267"}