{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "They generated high-resolution crystal-structures of both TTR wild type and the amyloidogenic mutant V30M in complex with luteolin. The results show that the A-ring of luteolin, in contrast to what was previously suggested, is buried within the TBS, consequently explaining the lack of activity from cynaroside. The flavonoids represent an interesting group of drug candidates for TTR amyloidosis. The present investigation shows the potential of luteolin as a stabilizer of TTR in vivo.", "ligstr": "GOL:A:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;LU2:A:C15 H10 O6:286.24:2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one:c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O:InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H:IQPNAANSBPBGFQ-UHFFFAOYSA-N;nan:A:Na 1:22.99:SODIUM ION:[Na+]:InChI=1S/Na/q+1:FKNQFGJONOIPTF-UHFFFAOYSA-N;GOL:B:C3 H8 O3:92.09:GLYCEROL:C(C(CO)O)O:InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2:PEDCQBHIVMGVHV-UHFFFAOYSA-N;LU2:B:C15 H10 O6:286.24:2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one:c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O:InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H:IQPNAANSBPBGFQ-UHFFFAOYSA-N", "pmid": "26020516", "remarks": "CRYSTAL STRUCTURE of HUMAN TRANSTHYRETIN IN COMPLEX WITH LUTEOLIN AT 1.1 A RESOLUTION", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H%%InChI=1S/Na/q+1%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H", "resolution": "1.12", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECTTSCSEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%A%%A%%B%%B", "gene_names": "TTR, PALB", "r_value_free": "0.133", "pdb_id": "4QXV", "reference": "PLoS One. 2015 May 28;10(5):e0128222.", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C3 H8 O3%%C15 H10 O6%%Na 1%%C3 H8 O3%%C15 H10 O6", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0376", "length": "127", "uniprot_ac": "P02766", "author": "Iakovleva, I., Begum, A., Pokrzywa, M., Walfridsson, M., Sauer-Eriksson, A.E., Olofsson, A.", "ligand_smiles": "C(C(CO)O)O%%c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O%%[Na+]%%C(C(CO)O)O%%c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O", "ligand_mw": "92.09%%286.24%%22.99%%92.09%%286.24", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "GLYCEROL%%2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one%%SODIUM ION%%GLYCEROL%%2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one", "pdb_classification": "TRANSPORT PROTEIN", "global_stoichiometry": "Homo 4-mer - A4 ", "inchi_key": "PEDCQBHIVMGVHV-UHFFFAOYSA-N%%IQPNAANSBPBGFQ-UHFFFAOYSA-N%%FKNQFGJONOIPTF-UHFFFAOYSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%IQPNAANSBPBGFQ-UHFFFAOYSA-N", "ligand_id": "GOL%%LU2%%nan%%GOL%%LU2"}