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Structure paper

TitleDevelopment of highly potent and specific AKR1C3 inhibitors to restore the chemosensitivity of drug-resistant breast cancer.
Journal, issue, pagesEur. J. Med. Chem., Vol. 247, Page 115013-115013, Year 2022
Publish dateJan 25, 2022 (structure data deposition date)
AuthorsLiu, Y. / Chen, Y. / Jiang, J. / Chu, X. / Guo, Q. / Zhao, L. / Feng, F. / Liu, W. / Zhang, X. / He, S. ...Liu, Y. / Chen, Y. / Jiang, J. / Chu, X. / Guo, Q. / Zhao, L. / Feng, F. / Liu, W. / Zhang, X. / He, S. / Yang, P. / Fang, P. / Sun, H.
External linksEur. J. Med. Chem. / PubMed:36566714
MethodsX-ray diffraction
Resolution2.07 - 2.13 Å
Structure data

PDB-7wqm:
Crystal structure of Aldo-keto reductase 1C3 complexed with compound 24
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-7wqr:
Crystal structure of Aldo-keto reductase 1C3 complexed with compound 28
Method: X-RAY DIFFRACTION / Resolution: 2.124 Å

PDB-7wqs:
Crystal structure of Aldo-keto reductase 1C3 complexed with compound 25
Method: X-RAY DIFFRACTION / Resolution: 2.07 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-4IV:
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide

ChemComp-HOH:
WATER

ChemComp-4R6:
~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

ChemComp-4ZI:
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / aldo-keto reductase / Lipid metabolism / NAD / NADP

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