{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "They report a family of designed stilbenes that selectively and covalently modify the prominent plasma protein transthyretin. They react chemoselectively with only one of eight lysine e-amino groups within transthyretin. Covalent transthyretin kinetic stabilizers exhibit superior amyloid inhibition potency compared to their noncovalent counterparts, and they prevent cytotoxicity associated with amyloidogenesis.", "ligstr": "A93:A:C23 H19 F O3:362.39:4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate:Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F:InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+:YDSMVVNYVJZDET-VOTSOKGWSA-N;CSD:A:C3 H7 N O4 S:153.16:3-SULFINOALANINE:C([C@@H](C(=O)O)N)[S@@](=O)O:InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1:ADVPTQAUNPRNPO-REOHCLBHSA-N;A93:B:C23 H19 F O3:362.39:4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate:Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F:InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+:YDSMVVNYVJZDET-VOTSOKGWSA-N;CSD:B:C3 H7 N O4 S:153.16:3-SULFINOALANINE:C([C@@H](C(=O)O)N)[S@@](=O)O:InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1:ADVPTQAUNPRNPO-REOHCLBHSA-N", "pmid": "20081815", "remarks": "Chemoselective small molecules that covalently modify one lysine in a non-enzyme protein in plasma; small molecule kinetic stabilizer", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+%%InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1%%InChI=1S/C23H19FO3/c1-15-12-18(13-16(2)22(15)25)7-6-17-4-3-5-19(14-17)23(26)27-21-10-8-20(24)9-11-21/h3-14,25H,1-2H3/b7-6+%%InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1", "resolution": "1.34", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEEECTTSCEEEEEEEECCCCCEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%A%%B%%B", "gene_names": "TTR, PALB", "r_value_free": "0.182", "pdb_id": "3HJ0", "reference": "Nat Chem Biol. 2010 Feb;6(2):133-9.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C23 H19 F O3%%C3 H7 N O4 S%%C23 H19 F O3%%C3 H7 N O4 S", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0247", "length": "127", "uniprot_ac": "P02766", "author": "Choi, S., Connelly, S., Reixach, N., Wilson, I.A., Kelly, J.W.", "ligand_smiles": "Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F%%C([C@@H](C(=O)O)N)[S@@](=O)O%%Cc1cc(cc(c1O)C)C=Cc2cccc(c2)C(=O)Oc3ccc(cc3)F%%C([C@@H](C(=O)O)N)[S@@](=O)O", "ligand_mw": "362.39%%153.16%%362.39%%153.16", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate%%3-SULFINOALANINE%%4-fluorophenyl 3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoate%%3-SULFINOALANINE", "pdb_classification": "HORMONE", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "YDSMVVNYVJZDET-VOTSOKGWSA-N%%ADVPTQAUNPRNPO-REOHCLBHSA-N%%YDSMVVNYVJZDET-VOTSOKGWSA-N%%ADVPTQAUNPRNPO-REOHCLBHSA-N", "ligand_id": "A93%%CSD%%A93%%CSD"}