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TitleCrystal 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.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 22, Page 3492-3497, Year 2012
Publish dateJan 16, 2012 (structure data deposition date)
AuthorsChen, M. / Adeniji, A.O. / Twenter, B.M. / Winkler, J.D. / Christianson, D.W. / Penning, T.M.
External linksBioorg. Med. Chem. Lett. / PubMed:22507964
MethodsX-ray diffraction
Resolution1.852 - 2.528 Å
Structure data

PDB-4dbs:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3'-[(4-nitronaphthalen-1-yl)amino]benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.852 Å

PDB-4dbu:
Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.528 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-0HV:
3-[(4-nitronaphthalen-1-yl)amino]benzoic acid

ChemComp-HOH:
WATER

ChemComp-BT9:
3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / castrate resistant prostate cancer / AKR1C3 selective inhibitor / TIM Barrel / steroid metabolism / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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