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TitlePrice for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.
Journal, issue, pagesACS Chem. Biol., Vol. 12, Page 1397-1415, Year 2017
Publish dateMar 16, 2015 (structure data deposition date)
AuthorsRechlin, C. / Scheer, F. / Terwesten, F. / Wulsdorf, T. / Pol, E. / Fridh, V. / Toth, P. / Diederich, W.E. / Heine, A. / Klebe, G.
External linksACS Chem. Biol. / PubMed:28287700
MethodsX-ray diffraction
Resolution1.07 Å
Structure data

PDB-4ys1:
Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A.
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-4G7:
3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Tim Barrel / Inhibitor / Complex

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