{"method": "X-RAY DIFFRACTION", "pmid": "30688456", "pdb_classification": "TRANSPORT PROTEIN", "ec_number": "", "uniprot_ac": "P02766", "protein_name": "Transthyretin", "chain_id": "A%%B", "ligand_id": "AJU%%AJU", "description": "Development of a small molecule that binds to TTR and stabilizes the TTR tetramer is an efficient strategy for the treatment of amyloidosis. They report the discovery of anti-TTR amyloidogenesis activities of crown ethers. The 4'-carboxybenzo-18C6 (4) stabilized the TTR tetramer by binding to the allosteric sites on the molecular surface of the TTR tetramer.", "entry": "S-0557", "pdb_id": "6IMY", "global_stoichiometry": "Homo 4-mer - A4 ", "ligand_name": "2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid%%2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid", "gene_names": "TTR, PALB", "inchi_key": "GFQYJVLOPVAPGJ-UHFFFAOYSA-N%%GFQYJVLOPVAPGJ-UHFFFAOYSA-N", "ligstr": "AJU:A:C17 H24 O8:356.37:2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid:c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2:InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19):GFQYJVLOPVAPGJ-UHFFFAOYSA-N;AJU:B:C17 H24 O8:356.37:2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecine-18-carboxylic acid:c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2:InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19):GFQYJVLOPVAPGJ-UHFFFAOYSA-N", "reference": "J Med Chem. 2019 Feb 28;62(4):2076-2082.", "inchi": "InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)%%InChI=1S/C17H24O8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2,(H,18,19)", "ligand_smiles": "c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2%%c1cc2c(cc1C(=O)O)OCCOCCOCCOCCOCCO2", "ligand_formula": "C17 H24 O8%%C17 H24 O8", "resolution": "1.5", "author": "Yokoyama, T., Mizuguchi, M.", "species": "Homo sapiens", "amyloid_non_amyloid": "Non-amyloid", "secondary_structure": "MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEECCCCCCEEEEEEEEETTEEEEEEEEECCCC", "remarks": "Crystal structure of V30M mutated transthyretin in complex with 4'-caroboxybenzo-18-Crown-6", "mutation_s_field": "V30M ", "length": "159", "keyword": "Transthyretin", "ligand_mw": "356.37%%356.37", "type": "Inhibitor complex", "r_value_free": "0.209", "alternative_name": "ATTR, Prealbumin, TBPA", "peptide_protein_sequence": "chain-ID A: MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE"}