PMID: 11606199Oct 19, 2001Paper

Molecular dynamics simulations of solvated UDP-glucose in interaction with Mg2+ cations

European Journal of Biochemistry
P PetrováAnne Imberty

Abstract

Glycosyltransferases are key enzymes involved in biosynthesis of oligosaccharides. Nucleotide-sugars, the glycosyltransferase substrates, serve as activated donors of sugar residues during the enzymatic reaction Although very little is known about the catalytic mechanism of these enzymes, it appears that the catalytic activity in most glycosyltransferases is dependent upon the presence of a divalent cation, for example Mn2+ or Mg2+. It is not known whether the ion is bound to the enzyme before its interaction with the substrate, or if it binds the substrate before the enzymatic reaction to modify its conformation to fit better the active site of the enzyme. We have inspected the latter possibility by running four 2-ns molecular dynamics trajectories on fully solvated UDP-glucose in the presence of Mg2+ ions. Our results indicate that the divalent cation interacts strongly with the nucleotide-sugar in solution, and that it can alter its conformational behavior. It is also shown that a conformation of the pyrophosphate moiety that results in an eclipsed or almost eclipsed orientation of two of the oxygen atoms, and which is found in protein interacting with a nucleotide di- or tri-phosphate X-ray data, is energetically favored. T...Continue Reading

References

Feb 1, 1981·Quarterly Reviews of Biophysics·J G Garcia de la Torre, V A Bloomfield
Oct 6, 1999·Current Opinion in Structural Biology·C Breton, A Imberty
Aug 18, 2000·The Journal of Biological Chemistry·L C PedersenM Negishi
Oct 24, 2000·Current Opinion in Structural Biology·U M Unligil, J M Rini
Nov 22, 2000·Carbohydrate Research·C MonteiroC Hervé du Penhoat
Feb 15, 2001·Nature Structural Biology·G J Davies

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Citations

May 25, 2010·Applied Biochemistry and Biotechnology·Aline Mara B PiresMaria Helena Andrade Santana
May 18, 2012·Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry·Noa SternBilha Fischer
Jun 10, 2003·The Journal of Biological Chemistry·Sandrine GulbertiMohamed Ouzzine
Feb 28, 2008·The Journal of Physical Chemistry. a·Orkid CoskunerCarlos A Gonzalez
Sep 25, 2012·The Journal of Physical Chemistry. B·Tod A PascalNagarajan Vaidehi
Oct 13, 2006·Journal of the American Chemical Society·Jesus AnguloThomas Peters

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