Rationalising the geometric variation between the A and B monomers in the 1.9 Å crystal structure of photosystem II

Chemistry : a European Journal
Simon PetrieRon J Pace

Abstract

Density functional theory calculations are reported on a set of models of the water-oxidising complex (WOC) of photosystem II (PSII), exploring structural features revealed in the most recent (1.9 Å resolution) X-ray crystallographic studies of PSII. Crucially, we find that the variation in the Mn-Mn distances seen between the A and B monomers of this crystal structure can be entirely accounted for, in the low oxidation state (LOS) paradigm, by consideration of the interplay between two hydrogen-bonding interactions involving proximate amino acid residues with the oxo bridges of the WOC, that is, His337 with O3 (which leads to a general elongation in the Mn-Mn distances between Mn1, Mn2 and Mn3) and Arg357 with O2 (which results in a specific elongation of the Mn2-Mn3 distance).

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Citations

Jun 22, 2017·Journal of the American Chemical Society·Shin Nakamura, Takumi Noguchi
Oct 6, 2018·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simon PetrieRon J Pace
Mar 7, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simon PetrieRon J Pace
Aug 29, 2017·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Simon PetrieRon J Pace

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