4DBU

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid

Summary for 4DBU

• Entry DOI: 10.2210/pdb4dbu/pdb
• Related: 4DBS
• Descriptor: Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid, ... (4 entities in total)
• Functional Keywords: castrate resistant prostate cancer, akr1c3 selective inhibitor, tim barrel, steroid metabolism, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P42330
• Total number of polymer chains: 2
• Total formula weight: 75841.70

Authors

Chen, M.,Christianson, D.W.,Winkler, J.D.,Penning, T.M. (deposition date: 2012-01-16, release date: 2012-03-28, Last modification date: 2023-09-13)

• Primary citation: Chen, M.,Adeniji, A.O.,Twenter, B.M.,Winkler, J.D.,Christianson, D.W.,Penning, T.M.; Crystal structures of AKR1C3 containing an N-(aryl)amino-benzoate inhibitor and a bifunctional AKR1C3 inhibitor and androgen receptor antagonist. Therapeutic leads for castrate resistant prostate cancer.; Bioorg.Med.Chem.Lett., 22:3492-3497, 2012; PubMed: 22507964; DOI: 10.1016/j.bmcl.2012.03.085

Experimental method

X-RAY DIFFRACTION (2.528 Å)