{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "This work provides insight into the structural determinants of the highly stabilizing effects of 2,4-dinitrophenol on wild-type TTR. It is also shown that similar interactions are established between this molecule and two highly amyloidogenic TTR variants: TTR L55P and TTR Y78F. In the three crystal complexes, 2,4-dinitrophenol occupies the two hormone-binding sites of the TTR tetramer. As a result of 2,4-dinitrophenol binding, the two dimers in the TTR tetramer become closer, increasing the stability of the protein. The three-dimensional structures allowed a comprehensive description of key interactions between transthyretin and 2,4-dinitrophenol, a small compound that holds promise as a template for the design of a therapeutical drug for amyloid diseases.", "ligstr": "DNF:A:C6 H4 N2 O5:184.11:2,4-DINITROPHENOL:c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O:InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H:UFBJCMHMOXMLKC-UHFFFAOYSA-N;SO4:A:O4 S -2:96.06:SULFATE ION:[O-]S(=O)(=O)[O-]:InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2:QAOWNCQODCNURD-UHFFFAOYSA-L;DNF:B:C6 H4 N2 O5:184.11:2,4-DINITROPHENOL:c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O:InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H:UFBJCMHMOXMLKC-UHFFFAOYSA-N", "pmid": "16627944", "remarks": "The crystal structure of 2,4-dinitrophenol in complex with human transthyretin", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H%%InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2%%InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H", "resolution": "1.7", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECCSCEEEEEECCTTSCCCCCEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSEEEEEEEEEECCCCCCEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%A%%B", "gene_names": "TTR, PALB", "r_value_free": "0.218", "pdb_id": "2B15", "reference": "Acta Crystallogr D Biol Crystallogr. 2006 May;62(Pt 5):512-9. Epub  2006 Apr 19", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C6 H4 N2 O5%%O4 S -2%%C6 H4 N2 O5", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0085", "length": "127", "uniprot_ac": "P02766", "author": "Morais-de-Sa, E., Neto-Silva, R.M., Pereira, P.J., Saraiva, M.J., Damas, A.M.", "ligand_smiles": "c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O%%[O-]S(=O)(=O)[O-]%%c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O", "ligand_mw": "184.11%%96.06%%184.11", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "2,4-DINITROPHENOL%%SULFATE ION%%2,4-DINITROPHENOL", "pdb_classification": "TRANSPORT PROTEIN", "global_stoichiometry": "Homo 4-mer - A4", "inchi_key": "UFBJCMHMOXMLKC-UHFFFAOYSA-N%%QAOWNCQODCNURD-UHFFFAOYSA-L%%UFBJCMHMOXMLKC-UHFFFAOYSA-N", "ligand_id": "DNF%%SO4%%DNF"}