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TitleStructural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Journal, issue, pagesChemmedchem, Vol. 10, Page 1989-2003, Year 2015
Publish dateFeb 4, 2015 (structure data deposition date)
AuthorsRuiz, F.X. / Cousido-Siah, A. / Porte, S. / Dominguez, M. / Crespo, I. / Rechlin, C. / Mitschler, A. / de Lera, A.R. / Martin, M.J. / de la Fuente, J.A. ...Ruiz, F.X. / Cousido-Siah, A. / Porte, S. / Dominguez, M. / Crespo, I. / Rechlin, C. / Mitschler, A. / de Lera, A.R. / Martin, M.J. / de la Fuente, J.A. / Klebe, G. / Pares, X. / Farres, J. / Podjarny, A.
External linksChemmedchem / PubMed:26549844
MethodsX-ray diffraction
Resolution1 - 2.45 Å
Structure data

PDB-4xzh:
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048
Method: X-RAY DIFFRACTION / Resolution: 1.0 Å

PDB-4xzi:
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-4xzl:
Crystal structure of human AKR1B10 complexed with NADP+ and JF0049
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4xzm:
Crystal structure of the methylated wild-type AKR1B10 holoenzyme
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-4xzn:
Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / Nicotinamide adenine dinucleotide phosphate

ChemComp-48I:
[3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

ChemComp-HOH:
WATER / Water

ChemComp-F49:
[2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / TIM barrel / Aldose reductase / diabetes / Halogenated compound / Cytosolic / Aldo-keto reductase 1B10 / Aldo-Keto Reductase / holoenzyme

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