6DUM

ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)

6DUM の概要

• エントリーDOI: 10.2210/pdb6dum/pdb
• 分子名称: Retinal dehydrogenase 1, YTTERBIUM (III) ION, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, ... (6 entities in total)
• 機能のキーワード: oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 56565.73

構造登録者

Buchman, C.D.,Hurley, T.D. (登録日: 2018-06-21, 公開日: 2019-05-01, 最終更新日: 2024-03-13)

• 主引用文献: Huddle, B.C.,Grimley, E.,Buchman, C.D.,Chtcherbinine, M.,Debnath, B.,Mehta, P.,Yang, K.,Morgan, C.A.,Li, S.,Felton, J.,Sun, D.,Mehta, G.,Neamati, N.,Buckanovich, R.J.,Hurley, T.D.,Larsen, S.D.; Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.; J.Med.Chem., 61:8754-8773, 2018; PubMed: 30221940; DOI: 10.1021/acs.jmedchem.8b00930

実験手法

X-RAY DIFFRACTION (2 Å)