Mechanism of Nucleotidyltransfer Reaction and Role of Mg2D Ion in Sugar Nucleotidyltransferases.

Neha, Vithani and Balaji, Prakash and Nishanth, N. Nair (2020) Mechanism of Nucleotidyltransfer Reaction and Role of Mg2D Ion in Sugar Nucleotidyltransferases. Biophysical Journal, 119. pp. 1-9.

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Abstract

Sugar nucleotidyl transferases (SNTs) catalyze nucleotidyltransfer reactions to form sugar-nucleotides and pyrophosphate in the presence of two Mg2þ ions (Mg2þ A and Mg2þ B). We unveil the mechanism and free energetics of nucleotidyl transfer reaction in an SNT called GlmU through hybrid quantum mechanics-molecular mechanics molecular dynamics simulations and free energy calculations. The study identifies the roles of the active site residues and the Mg2þ ions in catalyzing the reaction. Of great significance, we are able to compare the free energy barrier for the reaction with that for the Mg2þ-assisted release of the product (i.e., pyrophosphate) into the solution, shedding light on the general mechanistic and kinetic aspects of catalysis by SNTs.

Item Type:	Article
Uncontrolled Keywords:	Sugar nucleotidyl transferases, Mg2 ions, sugar nucleotides
Subjects:	500 Natural Sciences and Mathematics > 04 Chemistry and Allied Sciences > 31 Sugar Chemistry
Divisions:	Molecular Nutrition
Depositing User:	Food Sci. & Technol. Information Services
Date Deposited:	30 Sep 2020 09:54
Last Modified:	30 Sep 2020 09:54
URI:	http://ir.cftri.res.in/id/eprint/14469

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