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TitleIdentification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design.
Journal, issue, pagesActa Crystallogr. ,Sect. D, Vol. 70, Page 889-903, Year 2014
Publish dateDec 10, 2012 (structure data deposition date)
AuthorsCousido-Siah, A. / Ruiz, F.X. / Mitschler, A. / Porte, S. / de Lera, A.R. / Martin, M.J. / Manzanaro, S. / de la Fuente, J.A. / Terwesten, F. / Betz, M. ...Cousido-Siah, A. / Ruiz, F.X. / Mitschler, A. / Porte, S. / de Lera, A.R. / Martin, M.J. / Manzanaro, S. / de la Fuente, J.A. / Terwesten, F. / Betz, M. / Klebe, G. / Farres, J. / Pares, X. / Podjarny, A.
External linksActa Crystallogr. ,Sect. D / PubMed:24598757
MethodsX-ray diffraction
Resolution0.85 - 1.752 Å
Structure data

PDB-4icc:
Crystal structure of human AKR1B10 complexed with NADP+ and JF0064
Method: X-RAY DIFFRACTION / Resolution: 1.752 Å

PDB-4igs:
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064
Method: X-RAY DIFFRACTION / Resolution: 0.85 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-64I:
2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / TIM barrel / Aldo-Keto Reductase / Oxidoreductase / Halogenated compound / cytosolic / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / Aldose reductase / diabetes

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