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TitleKeys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
Journal, issue, pagesTo be Published
Publish dateMar 5, 2014 (structure data deposition date)
AuthorsRechlin, C. / Heine, A. / Ortmann, R. / Schlitzer, M. / Klebe, G.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution0.96 - 1.06 Å
Structure data

PDB-4pr4:
Human Aldose Reductase complexed with Schl7802 at 1.06 A
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-4prr:
Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 A
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-4prt:
Human Aldose Reductase complexed with Schl12221 ({2-[5-(3-NITROPHENYL)FURAN-2-YL]PHENYL}ACETIC ACID) at 0.96 A
Method: X-RAY DIFFRACTION / Resolution: 0.96 Å

PDB-4yu1:
Human Aldose Reductase complexed with Schl12134 (3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid) at 1.02 A
Method: X-RAY DIFFRACTION / Resolution: 1.02 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-2W8:
3-(3'-nitrobiphenyl-3-yl)propanoic acid

ChemComp-HOH:
WATER

ChemComp-2W9:
3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid

ChemComp-2WB:
{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid

ChemComp-53N:
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

Source
  • homo sapiens (human)
KeywordsOxidoreductase/Oxidoreductase inhibitor / TIM BARREL / Oxidoreductase-Oxidoreductase inhibitor complex / OXIDOREDUCTASE / Tim-Barrel / Protein-Ligand-Complex

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