8T0T

Structure of Compound 4 bound to human ALDH1A1

Summary for 8T0T

• Entry DOI: 10.2210/pdb8t0t/pdb
• Related: 8T0N
• Descriptor: Aldehyde dehydrogenase 1A1, YTTERBIUM (III) ION, 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile, ... (5 entities in total)
• Functional Keywords: inhibitor complex, oxidoreductase, oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 55611.65

Authors

Hurley, T.D. (deposition date: 2023-06-01, release date: 2024-05-01)

• Primary citation: Takahashi, C.,Chtcherbinine, M.,Huddle, B.C.,Wilson, M.W.,Emmel, T.,Hohlman, R.M.,McGonigal, S.,Buckanovich, R.J.,Larsen, S.D.,Hurley, T.D.; Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.; Chem.Biol.Interact., 391:110910-110910, 2024; PubMed: 38364885; DOI: 10.1016/j.cbi.2024.110910

Experimental method

X-RAY DIFFRACTION (1.75 Å)