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)
Summary for 6DUM
Entry DOI | 10.2210/pdb6dum/pdb |
Descriptor | 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) |
Functional Keywords | oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 56565.73 |
Authors | Buchman, C.D.,Hurley, T.D. (deposition date: 2018-06-21, release date: 2019-05-01, Last modification date: 2024-03-13) |
Primary citation | 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 Cited by PubMed: 30221940DOI: 10.1021/acs.jmedchem.8b00930 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2 Å) |
Structure validation
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