{"method": "X-RAY DIFFRACTION", "mutation_s_field": "No", "ec_number": "", "description": "\"\"\"The monoclinic crystal structure of transthyretin in complex with diethylstilbestrol\"\". The crystallographic study of DES binding to TTR. The structural data reveal two different binding modes, both located in the thyroxine binding channel. In both cases, DES binds deeply in the channel and establishes interactions with the equivalent molecule present in the adjacent binding site. The most remarkable features of DES interaction with TTR are its hydrophobic interactions within the protein halogen binding pockets, where its ethyl groups are snugly fitted, and the hydrogen bonds established at the center of the tetramer with Ser-117. \"", "ligstr": "ACT:A:C2 H3 O2 -1:59.04:ACETATE ION:CC(=O)[O-]:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1:QTBSBXVTEAMEQO-UHFFFAOYSA-M;DMS:A:C2 H6 O S:78.13:DIMETHYL SULFOXIDE:CS(=O)C:InChI=1S/C2H6OS/c1-4(2)3/h1-2H3:IAZDPXIOMUYVGZ-UHFFFAOYSA-N;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;DES:B:C18 H20 O2:268.35:DIETHYLSTILBESTROL:CC/C(=C(/CC)c1ccc(cc1)O)/c2ccc(cc2)O:InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+:RGLYKWWBQGJZGM-ISLYRVAYSA-N;CO3:C:C O3 -2:60.01:CARBONATE ION:C(=O)([O-])[O-]:InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2:BVKZGUZCCUSVTD-UHFFFAOYSA-L;DES:C:C18 H20 O2:268.35:DIETHYLSTILBESTROL:CC/C(=C(/CC)c1ccc(cc1)O)/c2ccc(cc2)O:InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+:RGLYKWWBQGJZGM-ISLYRVAYSA-N;DES:D:C18 H20 O2:268.35:DIETHYLSTILBESTROL:CC/C(=C(/CC)c1ccc(cc1)O)/c2ccc(cc2)O:InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+:RGLYKWWBQGJZGM-ISLYRVAYSA-N;GOL:D: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", "pmid": "15469931", "remarks": "The crystal structure of transthyretin in complex with diethylstilbestrol", "amyloid_non_amyloid": "Non-amyloid", "type": "Inhibitor complex", "inchi": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1%%InChI=1S/C2H6OS/c1-4(2)3/h1-2H3%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2%%InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+%%InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2%%InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+%%InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+%%InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2", "resolution": "1.85", "species": "Homo sapiens", "secondary_structure": "GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECCCCCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSCSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTSCSEEEEEEECHHHHHHHTTCCCSCSCEEEEEEESSSSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC&GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE#CCCCCCCCCCCEEEEEEETTTTEECTTCEEEEEEECTTSCEEEEEEEECCTTSEECCSCCTTTCCSEEEEEEECHHHHHHHTTCCCSBSCEEEEEEESTTSCCEEEEEEEEETTEEEEEEEEECCCC", "chain_id": "A%%A%%A%%B%%C%%C%%D%%D", "gene_names": "TTR, PALB", "r_value_free": "0.221", "pdb_id": "1TZ8", "reference": "J Biol Chem. 2004 Dec 17;279(51):53483-90. Epub  2004 Oct 6", "keyword": "Transthyretin", "protein_name": "Transthyretin", "ligand_formula": "C2 H3 O2 -1%%C2 H6 O S%%C3 H8 O3%%C18 H20 O2%%C O3 -2%%C18 H20 O2%%C18 H20 O2%%C3 H8 O3", "peptide_protein_sequence": "chain-ID A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID B: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID C: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE; chain-ID D: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE", "entry": "S-0067", "length": "127", "uniprot_ac": "P02766", "author": "Morais-de-Sa, E.M., Pereira, P.J.B., Saraiva, M.J., Damas, A.M.", "ligand_smiles": "CC(=O)[O-]%%CS(=O)C%%C(C(CO)O)O%%CC/C(=C(/CC)c1ccc(cc1)O)/c2ccc(cc2)O%%C(=O)([O-])[O-]%%CC/C(=C(/CC)c1ccc(cc1)O)/c2ccc(cc2)O%%CC/C(=C(/CC)c1ccc(cc1)O)/c2ccc(cc2)O%%C(C(CO)O)O", "ligand_mw": "59.04%%78.13%%92.09%%268.35%%60.01%%268.35%%268.35%%92.09", "alternative_name": "ATTR, Prealbumin, TBPA", "ligand_name": "ACETATE ION%%DIMETHYL SULFOXIDE%%GLYCEROL%%DIETHYLSTILBESTROL%%CARBONATE ION%%DIETHYLSTILBESTROL%%DIETHYLSTILBESTROL%%GLYCEROL", "pdb_classification": "TRANSPORT PROTEIN", "global_stoichiometry": "Homo 4-mer - A4", "inchi_key": "QTBSBXVTEAMEQO-UHFFFAOYSA-M%%IAZDPXIOMUYVGZ-UHFFFAOYSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N%%RGLYKWWBQGJZGM-ISLYRVAYSA-N%%BVKZGUZCCUSVTD-UHFFFAOYSA-L%%RGLYKWWBQGJZGM-ISLYRVAYSA-N%%RGLYKWWBQGJZGM-ISLYRVAYSA-N%%PEDCQBHIVMGVHV-UHFFFAOYSA-N", "ligand_id": "ACT%%DMS%%GOL%%DES%%CO3%%DES%%DES%%GOL"}