A comparative molecular dynamics study of MurA enzymes from E. coli and M. tuberculosis
Journal Title: Innovations in Pharmaceuticals and Pharmacotherapy (IPP) - Year 2015, Vol 3, Issue 3
Abstract
UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) is an initial step enzyme, involved in the synthesis of major structural elements (Murein) of bacterial cell wall. MurA shows a similar structural pattern as compared to 5-enolpyruvylshikimate-3-phosphate (EPSP) synthase consisting of two domains encasing catalytic cleft between them. Since crystal structure of Mycobacterium tuberculosis (Mtb-MurA) is not available; therefore, we predicted the three-dimensional (3D) structure using homology modeling approach to understand its detailed structural features. The molecular dynamics (MD) simulations of MurA enzymes from Mycobacterium tuberculosis and Escherichia coli revealed valuable insights into the folding pattern. MD simulation of the Ecoli-MurA and the predicted Mtb-MurA showed similar trajectories and folding patterns. The MurA enzymes remained in their compact and stable state during the 20 ns simulations.
Authors and Affiliations
Faez Iqbal Khan
Keywords
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