Characterization of the Sr(2+)- and Cd(2+)-Substituted Oxygen-Evolving Complex of Photosystem II by Quantum Mechanics/Molecular Mechanics Calculations.

Biochemistry
Fabio PitariLeonardo Guidoni

Abstract

The Mn4CaO5 cluster in the oxygen-evolving complex is the catalytic core of the Photosystem II (PSII) enzyme, responsible for the water splitting reaction in oxygenic photosynthesis. The role of the redox-inactive ion in the cluster has not yet been fully clarified, although several experimental data are available on Ca2+-depleted and Ca2+-substituted PSII complexes, indicating Sr2+-substituted PSII as the only modification that preserves oxygen evolution. In this work, we investigated the structural and electronic properties of the PSII catalytic core with Ca2+ replaced with Sr2+ and Cd2+ in the S2 state of the Kok−Joliot cycle by means of density functional theory and ab initio molecular dynamics based on a quantum mechanics/ molecular mechanics approach. Our calculations do not reveal significant differences between the substituted and wild-type systems in terms of geometries, thermodynamics, and kinetics of two previously identified intermediate states along the S2 to S3 transition, namely, the open cubane S2 A and closed cubane S2 B conformers. Conversely, our calculations show different pKa values for the water molecule bound to the three investigated heterocations. Specifically, for Cd-substituted PSII, the pKa value is ...Continue Reading

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Citations

Jan 23, 2016·The Journal of Physical Chemistry Letters·Matteo CaponeLeonardo Guidoni
Dec 10, 2015·Inorganic Chemistry·Luis Escriche-TurMontserrat Corbella
Jan 15, 2016·Physical Chemistry Chemical Physics : PCCP·Vera KrewaldDimitrios A Pantazis
Oct 30, 2016·Proceedings of the National Academy of Sciences of the United States of America·Shin Nakamura, Takumi Noguchi
May 7, 2020·Physical Chemistry Chemical Physics : PCCP·Casper de Lichtenberg, Johannes Messinger
Aug 9, 2019·Proceedings of the National Academy of Sciences of the United States of America·Maria ChrysinaNicholas Cox

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