{"reference": "Bioorg Med Chem. 2010 Jan 1;18(1):100-10.", "alternative_name": "ATTR, Prealbumin, TBPA", "entry": "S-0199", "gene_names": "TTR, PALB", "remarks": "Crystal structure of human transthyretin in complex with 1-amino-5-naphthalene sulfonate (100% wtTTR fibril formation inhibition)", "secondary_structure": "CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHTTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECSSSCSEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%B", "inchi": "InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)%%InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)", "amyloid_non_amyloid": "Amyloid", "pmid": "19954984", "ligand_smiles": "c1cc2c(cccc2S(=O)(=O)O)c(c1)N%%c1cc2c(cccc2S(=O)(=O)O)c(c1)N", "keyword": "Transthyretin", "peptide_protein_sequence": "chain-ID A: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "uniprot_ac": "P02766", "protein_name": "Transthyretin", "r_value_free": "0.239", "mutation_s_field": "No", "ligand_mw": "223.25%%223.25", "pdb_id": "3CFT", "inchi_key": "DQNAQOYOSRJXFZ-UHFFFAOYSA-N%%DQNAQOYOSRJXFZ-UHFFFAOYSA-N", "ec_number": "", "pdb_classification": "TRANSPORT PROTEIN", "type": "Inhibitor complex", "author": "Lima, L.M., Silva, V.D., Palmieri, L.D., Oliveira, M.C., Foguel, D., Polikarpov, I.", "species": "Homo sapiens", "ligand_id": "5NS%%5NS", "method": "X-RAY DIFFRACTION", "ligand_name": "5-aminonaphthalene-1-sulfonic acid%%5-aminonaphthalene-1-sulfonic acid", "global_stoichiometry": "Homo 4-mer - A4 ", "resolution": "1.87", "ligand_formula": "C10 H9 N O3 S%%C10 H9 N O3 S", "length": "118", "ligstr": "5NS:A:C10 H9 N O3 S:223.25:5-aminonaphthalene-1-sulfonic acid:c1cc2c(cccc2S(=O)(=O)O)c(c1)N:InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14):DQNAQOYOSRJXFZ-UHFFFAOYSA-N;5NS:B:C10 H9 N O3 S:223.25:5-aminonaphthalene-1-sulfonic acid:c1cc2c(cccc2S(=O)(=O)O)c(c1)N:InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14):DQNAQOYOSRJXFZ-UHFFFAOYSA-N", "description": "The crystal structure of TTR in complex with the weak analogue 1,5-AmNS, the binding is driven mainly by hydrophobic partition and one electrostatic interaction between the sulfonate group and the Lys15. The inhibition of fibril formation was insignificant with this ligand."}