A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
- 1 May 2008
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 130 (21), 6728-6730
- https://doi.org/10.1021/ja801979n
Abstract
A refined computational structural model of the oxygen-evolving complex (OEC) of photosystem II (PSII) is introduced. The model shows that the cuboidal core Mn3CaO4 with a “dangler” Mn ligated to a corner µ4-oxide ion is maximally consistent with the positioning of the amino acids around the metal cluster as characterized by XRD models and high-resolution spectroscopic data, including polarized EXAFS of oriented single crystals and isotropic EXAFS. It is, therefore, natural to expect that the proposed structural model should be particularly useful to establish the structure of the OEC, consistently with high-resolution spectroscopic data, and for elucidating the mechanism of water-splitting in PSII as described by the intermediate oxidation states of the EC along the catalytic cycle.Keywords
This publication has 33 references indexed in Scilit:
- QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem IIPhilosophical Transactions Of The Royal Society B-Biological Sciences, 2007
- The structure of the Mn4Ca2+cluster of photosystem II and its protein environment as revealed by X-ray crystallographyPhilosophical Transactions Of The Royal Society B-Biological Sciences, 2007
- Computational studies of the O2-evolving complex of photosystem II and biomimetic oxomanganese complexesCoordination Chemistry Reviews, 2007
- No Evidence from FTIR Difference Spectroscopy That Aspartate-342 of the D1 Polypeptide Ligates a Mn Ion That Undergoes Oxidation during the S0 to S1, S1 to S2, or S2 to S3 Transitions in Photosystem IIBiochemistry, 2007
- Molecular Recognition in the Selective Oxygenation of Saturated C-H Bonds by a Dimanganese CatalystScience, 2006
- Characterization of synthetic oxomanganese complexes and the inorganic core of the O2-evolving complex in photosystem II: Evaluation of the DFT/B3LYP level of theoryJournal of Inorganic Biochemistry, 2006
- Towards complete cofactor arrangement in the 3.0 Å resolution structure of photosystem IINature, 2005
- Parallel calculation of electron multiple scattering using Lanczos algorithmsPhysical Review B, 2002
- Rapid calculation of x-ray absorption near edge structure using parallel computationX-Ray Spectrometry, 2001
- 55Mn ENDOR of the S2-State Multiline EPR Signal of Photosystem II: Implications on the Structure of the Tetranuclear Mn ClusterJournal of the American Chemical Society, 2000