{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "Flurbiprofen (FLP), a biphenyl-based NSAID functionalized with a carboyxlate group, has been found to inhibit TTR fibril formation and represents another potential lead compound for the structure-based ligand design for TTR-associated human amyloid diseases. FLP binds to TTR in a conformation near its calculated lowest-energy conformation. The biaryl system of FLP was flanked on both sides by the hydrophobic side chains of Lys 15, Leu 17, Ala 108, Leu 110, Ser 117, Thr 119, and Val 121. The interactions between FLP and TTR are augmented by an ionic interaction between the carboxylate group of FLP and a Lys 15 from the protein.", "ligstr": "FLP:A:C15 H13 F O2:244.26:FLURBIPROFEN:C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O:InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1:SYTBZMRGLBWNTM-JTQLQIEISA-N", "pmid": "10742177", "remarks": "CRYSTAL STRUCTURE OF HUMAN TRANSTHYRETIN IN COMPLEX WITH FLURBIPROFEN", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1", "resolution": "1.9", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEEC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCSSSCCEEEEEEEETTEEEEEEEECC", "chain_id": "A", "gene_names": "TTR, PALB", "r_value_free": "0.22", "pdb_id": "1DVT", "reference": "Nat Struct Biol. 2000 Apr;7(4):312-21", "keyword": "TRANSTHYRETIN", "protein_name": "Transthyretin", "ligand_formula": "C15 H13 F O2", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEQFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN", "entry": "S-0019", "length": "124", "uniprot_ac": "P02766", "author": "Klabunde, T., Petrassi, H.M., Oza, V.B., Raman, P., Kelly, J.W., Sacchettini, J.C.", "ligand_smiles": "C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O", "ligand_mw": "244.26", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "FLURBIPROFEN", "pdb_classification": "HORMONE/GROWTH FACTOR", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "SYTBZMRGLBWNTM-JTQLQIEISA-N", "ligand_id": "FLP"}