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: 30221940 DOI: 10.1021/acs.jmedchem.8b00930 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2 Å)

Structure validation