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TitleTesting geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole.
Journal, issue, pagesJ. Am. Chem. Soc., Vol. 130, Page 13696-13708, Year 2008
Publish dateOct 9, 2006 (structure data deposition date)
AuthorsSigala, P.A. / Kraut, D.A. / Caaveiro, J.M. / Pybus, B. / Ruben, E.A. / Ringe, D. / Petsko, G.A. / Herschlag, D.
External linksJ. Am. Chem. Soc. / PubMed:18808119
MethodsX-ray diffraction
Resolution1.24 - 1.5 Å
Structure data

PDB-2inx:
Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 2,6-difluorophenol
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-3cpo:
Crystal structure of ketosteroid isomerase D40N with bound 2-fluorophenol
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

Chemicals

ChemComp-FFP:
2,6-DIFLUOROPHENOL

ChemComp-HOH:
WATER

ChemComp-FP2:
2-fluorophenol

Source
  • pseudomonas putida (bacteria)
KeywordsISOMERASE / KSI / enzyme / active site / charge distribution / hydrogen bond / GEOMETRY / Lipid metabolism / Steroid metabolism

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