タイトル Structural analysis of the active sites of dihydrofolate reductase from two species of Candida uncovers ligand-induced conformational changes shared among species. ジャーナル・号・ページ Bioorg. Med. Chem. Lett. , Vol. 23, Page 1279-1284, Year 2013掲載日 2011年4月25日 (構造データの登録日) 著者Paulsen, J.L. / Viswanathan, K. / Wright, D.L. / Anderson, A.C. リンク Bioorg. Med. Chem. Lett. / PubMed:23375226手法 X線回折 解像度 2.2 - 2.9 Å 構造データ PDB-3ro9 : 構造ビューア Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)手法 : X-RAY DIFFRACTION / 解像度 : 2.596 Å
PDB-3roa : 構造ビューア Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1004) 手法 : X-RAY DIFFRACTION / 解像度 : 2.301 Å
PDB-4h95 : 構造ビューア Candida albicans dihydrofolate reductase complexed with NADPH and 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine (UCP1006)手法 : X-RAY DIFFRACTION / 解像度 : 2.6 Å
PDB-4h96 : 構造ビューア Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018) 手法 : X-RAY DIFFRACTION / 解像度 : 2.6 Å
PDB-4h97 : 構造ビューア Candida albicans dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(4-methylphenyl)phenyl]but-1-yn-1-yl}-6-methylpyrimidine-2,4-diamine (UCP111D4M) 手法 : X-RAY DIFFRACTION / 解像度 : 2.2 Å
PDB-4h98 : 構造ビューア Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018) 手法 : X-RAY DIFFRACTION / 解像度 : 2.9 Å
化合物 ChemComp-NDP : 構造ビューア NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / NADPH
ChemComp-06V : 構造ビューア 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
ChemComp-14Q : 構造ビューア 5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
ChemComp-53S : 構造ビューア 5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
由来 candida glabrata (菌類)candida albicans (酵母) キーワード OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Antifungal Agents / Candida glabrata / Drug Design / Enzyme Inhibitors / Fungal Proteins / Models / Molecular Structure / Structure-Activity Relationship / Tetrahydrofolate Dehydrogenase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / Candida albicans