Literature DB >> 32645293

Mechanism of Nucleotidyltransfer Reaction and Role of Mg2+ Ion in Sugar Nucleotidyltransferases.

Neha Vithani1, Balaji Prakash2, Nisanth N Nair3.   

Abstract

Sugar nucleotidyl transferases (SNTs) catalyze nucleotidyltransfer reactions to form sugar-nucleotides and pyrophosphate in the presence of two Mg2+ ions (Mg2+A and Mg2+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 Mg2+ ions in catalyzing the reaction. Of great significance, we are able to compare the free energy barrier for the reaction with that for the Mg2+-assisted release of the product (i.e., pyrophosphate) into the solution, shedding light on the general mechanistic and kinetic aspects of catalysis by SNTs.
Copyright © 2020 Biophysical Society. Published by Elsevier Inc. All rights reserved.

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Year:  2020        PMID： 32645293      PMCID： PMC7399479          DOI： 10.1016/j.bpj.2020.06.017

Source DB:  PubMed          Journal:  Biophys J        ISSN： 0006-3495            Impact factor:   4.033


  39 in total

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Authors:  Rukmankesh Mehra; Chitra Rani; Priya Mahajan; Ram Ashrey Vishwakarma; Inshad Ali Khan; Amit Nargotra
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Authors:  Helgo Schmidt; Jeroen R Mesters; Jing Wu; Ronald W Woodard; Rolf Hilgenfeld; Uwe Mamat
Journal:  PLoS One       Date:  2011-08-03       Impact factor: 3.240
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