4L1O

Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione

Summary for 4L1O

Entry DOI	10.2210/pdb4l1o/pdb
Related	3SZA 3SZB 4L2O
Descriptor	Aldehyde dehydrogenase, (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one, POTASSIUM ION, ... (5 entities in total)
Functional Keywords	catalyzes benzaldehyde, rossmann fold, dehydrogenase, nadp+ binding, oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
Biological source	Homo sapiens (human)
Cellular location	Cytoplasm: P30838
Total number of polymer chains	2
Total formula weight	105528.81
Authors	Hurley, T.D.,Parajuli, B. (deposition date: 2013-06-03, release date: 2014-04-16, Last modification date: 2024-06-05)
Primary citation	Kimble-Hill, A.C.,Parajuli, B.,Chen, C.H.,Mochly-Rosen, D.,Hurley, T.D. Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones. J.Med.Chem., 57:714-722, 2014 Cited by PubMed: 24444054 DOI: 10.1021/jm401377v PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.3 Å)

Structure validation