{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "Structural analysis of the interactions of TTR with 1-anilino-8-naphthalene sulfonate (1,8-ANS). Crystal structure of TTR:1,8-ANS complex reveals a peculiar interaction, through the stacking of the naphthalene ring between the side-chain of Lys15 and Leu17. The sulfonate moiety provides additional interaction with Lys15' and a water-mediated hydrogen bond with Thr119'. 1,8-ANS inhibits the fibril formation.", "ligstr": "2AN:A:C16 H13 N O3 S:299.34:8-ANILINO-1-NAPHTHALENE SULFONATE:c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O:InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20):FWEOQOXTVHGIFQ-UHFFFAOYSA-N;2AN:B:C16 H13 N O3 S:299.34:8-ANILINO-1-NAPHTHALENE SULFONATE:c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O:InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20):FWEOQOXTVHGIFQ-UHFFFAOYSA-N", "pmid": "19954984", "remarks": "Crystal structure of human transthyretin in complex with 1-anilino-8-naphthalene sulfonate ( 44% wtTTR fibril formation inhibition)", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)%%InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)", "resolution": "1.87", "species": "Homo sapiens", "secondary_structure": "CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECSSSCCEEEEEEEEETTEEEEEEEEECCCC&CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%B", "gene_names": "TTR, PALB", "r_value_free": "0.245", "pdb_id": "3CFN", "reference": "Bioorg Med Chem. 2010 Jan 1;18(1):100-10.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C16 H13 N O3 S%%C16 H13 N O3 S", "peptide_protein_sequence": "chain-ID A: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0197", "length": "118", "uniprot_ac": "P02766", "author": "Lima, L.M., Silva, V.D., Palmieri, L.D., Oliveira, M.C., Foguel, D., Polikarpov, I.", "ligand_smiles": "c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O%%c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O", "ligand_mw": "299.34%%299.34", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "8-ANILINO-1-NAPHTHALENE SULFONATE%%8-ANILINO-1-NAPHTHALENE SULFONATE", "pdb_classification": "TRANSPORT PROTEIN", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "FWEOQOXTVHGIFQ-UHFFFAOYSA-N%%FWEOQOXTVHGIFQ-UHFFFAOYSA-N", "ligand_id": "2AN%%2AN"}