Molecular modeling of the RNA binding N-terminal part of cowpea chlorotic mottle virus coat protein in solution with phosphate ions

Biophysical Journal
David van der SpoelH J Berendsen

Abstract

The RNA-binding N-terminal arm of the coat protein of cowpea chlorotic mottle virus has been studied with five molecular dynamics simulations of 2.0 ns each. This 25-residue peptide (pep25) is highly charged: it contains six Arg and three Lys residues. An alpha-helical fraction of the sequence is stabilized in vitro by salts. The interaction of monophosphate (Pi) ions with pep25 was studied, and it was found that only two Pi ions are bound to pep25 on average, but water-mediated interactions between pep25 and Pi, which provide electrostatic screening for intrapeptide interactions, are abundant. Shielding by the Pi ions of repulsive electrostatic interactions between Arg sidechains increases the alpha-helicity of pep25. A hydrogen bond at the N-terminal end of the alpha-helix renders extension of the alpha-helix in the N-terminal direction impossible, in agreement with evidence from nuclear magnetic resonance experiments.

Citations

Sep 20, 2007·Physical Chemistry Chemical Physics : PCCP·Carl Caleman, David van der Spoel
May 17, 2012·PLoS Computational Biology·Daniel S D LarssonDavid van der Spoel
Jul 19, 2013·Journal of Biological Physics·Paul van der Schoot, Roya Zandi
Dec 15, 2016·Journal of Chemical Information and Modeling·Petra ČechováMartin Kubala
Aug 22, 2014·Journal of Computational Chemistry·Wei Chen, Jana K Shen
Aug 11, 2010·Journal of Computer-aided Molecular Design·Faramarz MehrnejadFarahnoosh Doustdar
Dec 5, 2009·The Journal of Physical Chemistry. a·Limor RadoszkowiczMenachem Gutman
Jul 10, 2012·Journal of Chemical Theory and Computation·Daniel S D Larsson, David van der Spoel

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