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TitleX-ray structure of human aldo-keto reductase 1C3 in complex with a bile acid fused tetrazole inhibitor: experimental validation, molecular docking and structural analysis.
Journal, issue, pagesRsc Med Chem, Vol. 14, Page 341-355, Year 2023
Publish dateOct 14, 2022 (structure data deposition date)
AuthorsMarinovic, M.A. / Bekic, S.S. / Kugler, M. / Brynda, J. / Skerlova, J. / Skoric, D.D. / Rezacova, P. / Petri, E.T. / Celic, A.S.
External linksRsc Med Chem / PubMed:36846371
MethodsX-ray diffraction
Resolution1.4 Å
Structure data

PDB-8bbs:
Structure of AKR1C3 in complex with a bile acid fused tetrazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-QBO:
(4~{R})-4-[(1~{R},2~{S},5~{R},6~{R},13~{S},14~{S},17~{R},19~{R})-6,14-dimethyl-17-oxidanyl-7,8,9,10-tetrazapentacyclo[11.8.0.0^{2,6}.0^{7,11}.0^{14,19}]henicosa-8,10-dien-5-yl]pentanoic acid

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / AKR1C3 / aldo-keto reductase / steroid metabolism / bile acid / tetrazole / cancer

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