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Structure paper

TitleTracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors
Journal, issue, pagesJ. Mol. Biol., Vol. 406, Page 700-712, Year 2011
Publish dateJan 8, 2010 (structure data deposition date)
AuthorsKoch, C. / Heine, A. / Klebe, G.
External linksJ. Mol. Biol. / PubMed:21185307
MethodsX-ray diffraction
Resolution0.94 - 1.35 Å
Structure data

PDB-3lbo:
Human aldose reductase mutant T113C complexed with IDD594
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-3ld5:
Human aldose reductase mutant T113S complexed with IDD594
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-3lep:
Human Aldose Reductase mutant T113C in complex with IDD388
Method: X-RAY DIFFRACTION / Resolution: 0.99 Å

PDB-3lqg:
Human aldose reductase mutant T113A complexed with IDD388
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-3lql:
Human Aldose Reductase mutant T113A complexed with IDD 594
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-3lz3:
Human aldose reductase mutant T113S complexed with IDD388
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-3lz5:
Human aldose reductase mutant T113V complexed with IDD594
Method: X-RAY DIFFRACTION / Resolution: 0.95 Å

PDB-3m4h:
Human Aldose Reductase mutant T113V complexed with IDD388
Method: X-RAY DIFFRACTION / Resolution: 0.94 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-LDT:
IDD594

ChemComp-CIT:
CITRIC ACID

ChemComp-BR:
BROMIDE ION

ChemComp-HOH:
WATER

ChemComp-388:
(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Tim barrel / T113C mutant oxidoreductase / NADP / Phosphoprotein / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / T113S mutant / oxidoreductase / T113C mutant / T113A mutant / T113V mutant

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