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TitleDevelopment of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 10396-10411, Year 2020
Publish dateMay 25, 2020 (structure data deposition date)
AuthorsEndo, S. / Oguri, H. / Segawa, J. / Kawai, M. / Hu, D. / Xia, S. / Okada, T. / Irie, K. / Fujii, S. / Gouda, H. ...Endo, S. / Oguri, H. / Segawa, J. / Kawai, M. / Hu, D. / Xia, S. / Okada, T. / Irie, K. / Fujii, S. / Gouda, H. / Iguchi, K. / Matsukawa, T. / Fujimoto, N. / Nakayama, T. / Toyooka, N. / Matsunaga, T. / Ikari, A.
External linksJ. Med. Chem. / PubMed:32847363
MethodsX-ray diffraction
Resolution1.7 - 1.86 Å
Structure data

PDB-7c7f:
Crystal structures of AKR1C3 binary complex with NADP+
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7c7g:
Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-7c7h:
Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2l
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

ChemComp-FJR:
2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide

ChemComp-FJU:
2-azanylidene-N-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Cancer

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