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TitleThe Enolization Chemistry of a Thioester-Dependent Racemase: The 1.4 A Crystal Structure of a Reaction Intermediate Complex Characterized by Detailed Qm/Mm Calculations.
Journal, issue, pagesJ Phys Chem B, Vol. 116, Page 3619-, Year 2012
Publish dateMay 16, 2011 (structure data deposition date)
AuthorsSharma, S. / Bhaumik, P. / Schmitz, W. / Venkatesan, R. / Hiltunen, J.K. / Conzelmann, E. / Juffer, A.H. / Wierenga, R.K.
External linksJ Phys Chem B / PubMed:22360758
MethodsX-ray diffraction
Resolution1.41 Å
Structure data

PDB-2yim:
The enolisation chemistry of a thioester-dependent racemase: the 1.4 A crystal structure of a complex with a planar reaction intermediate analogue
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-MC4:
2-METHYLACETOACETYL COA

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HOH:
WATER

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsISOMERASE / METHYL-COA RACEMASE / TRANSITION STATE / MOLECULAR DYNAMICS / QM/MM / OXYANION HOLE

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