The interaction of His337 with the Mn4Ca cluster of photosystem II

Physical Chemistry Chemical Physics : PCCP
Simon PetrieRon J Pace

Abstract

The most recent XRD studies of Photosystem II (PS II) reveal that the His337 residue is sufficiently close to the Mn(4)Ca core of the Water Oxidising Complex (WOC) to engage in H-bonding interactions with the μ(3)-oxo bridge connecting Mn(1), Mn(2) and Mn(3). Such interactions may account for the lengthening of the Mn-Mn distances observed in the most recent and highest resolution (1.9 Å) crystal structure of PS II compared to earlier, lower-resolution (2.9 Å or greater) XRD structures and EXAFS studies on functional PS II. Density functional theory is used to examine the influence on Mn-Mn distances of H-bonding interactions, mediated by the proximate His337 residue, which may lead to either partial or complete protonation of the μ(3)-oxo bridge on models of the WOC. Calculations were performed on a set of minimal-complexity models (in which WOC-ligating amino acid residues are represented as formate and imidazole ligands), and also on extended models in which a 13-peptide sequence (from His332 to Ala344) is treated explicitly. These calculations demonstrate that while the 2.9 Å structure is best described by models in which the μ(3)-oxo bridge is neither protonated nor involved in significant H-bonding, the 1.9 Å XRD structur...Continue Reading

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Citations

Sep 4, 2012·Photosynthesis Research·Mohammad Mahdi NajafpourSuleyman I Allakhverdiev
Feb 25, 2014·Plant Physiology and Biochemistry : PPB·Mohammad Mahdi NajafpourSuleyman I Allakhverdiev
Jun 22, 2017·Journal of the American Chemical Society·Shin Nakamura, Takumi Noguchi
Aug 8, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Ron J PaceRob Stranger
Aug 29, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simon PetrieRon J Pace
Aug 13, 2013·Journal of Chemical Theory and Computation·Marius ReteganDimitrios A Pantazis
Aug 24, 2018·The Journal of Physical Chemistry. B·He ChenDavid A Case

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