{"global_stoichiometry": "Homo 4-mer - A4 ", "ligstr": "O4B:A:C12 H24 O6:264.32:1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE:C1COCCOCCOCCOCCOCCO1:InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2:XEZNGIUYQVAUSS-UHFFFAOYSA-N;O4B:B:C12 H24 O6:264.32:1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE:C1COCCOCCOCCOCCOCCO1:InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2:XEZNGIUYQVAUSS-UHFFFAOYSA-N", "uniprot_ac": "P02766", "inchi": "InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2%%InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2", "reference": "J Med Chem. 2019 Feb 28;62(4):2076-2082.", "author": "Yokoyama, T., Mizuguchi, M.", "type": "Inhibitor complex", "ligand_id": "O4B%%O4B", "species": "Homo sapiens", "method": "X-RAY DIFFRACTION", "keyword": "Transthyretin", "gene_names": "TTR, PALB", "chain_id": "A%%B", "ligand_mw": "264.32%%264.32", "inchi_key": "XEZNGIUYQVAUSS-UHFFFAOYSA-N%%XEZNGIUYQVAUSS-UHFFFAOYSA-N", "secondary_structure": "MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHHTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "amyloid_non_amyloid": "Non-amyloid", "length": "159", "remarks": "Crystal structure of V30M mutated transthyretin in complex with 18-Crown-6; Crown Ethers as Transthyretin Amyloidogenesis Inhibitors.", "protein_name": "Transthyretin", "peptide_protein_sequence": "chain-ID A: MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: MRGSHHHHHHGSMASHRLLLLCLAGLVFVSEAGPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "ligand_name": "1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE%%1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE", "ligand_smiles": "C1COCCOCCOCCOCCOCCO1%%C1COCCOCCOCCOCCOCCO1", "pdb_id": "6IMX", "ec_number": "", "pdb_classification": "TRANSPORT PROTEIN", "mutation_s_field": "V30M ", "ligand_formula": "C12 H24 O6%%C12 H24 O6", "r_value_free": "0.22399999", "alternative_name": "ATTR, Prealbumin, TBPA", "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.", "resolution": "1.6", "pmid": "30688456", "entry": "S-0556"}