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Biochim Biophys Acta. 2013 Aug-Sep;1827(8-9):1003-19. doi: 10.1016/j.bbabio.2012.10.006. Epub 2012 Oct 24.

Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O-O bond formation and O2 release.

Author information

1
Department of Physics, Stockholm University, Stockholm, Sweden. ps@physto.se

Abstract

The present status of DFT studies on water oxidation in photosystem II is described. It is argued that a full understanding of all steps is close. In each S-transition, the manganese that is oxidized and the proton released are strongly implicated, and structures of all intermediates have been determined. For the S2-state, recent important experimental findings support key elements of the structure and the mechanism. In this mechanism, the O-O bond is formed between an oxyl radical in the center of the cluster and an Mn-bridging μ-oxo ligand, which was suggested already in 2006. The DFT structure of the oxygen evolving complex, suggested in 2008, is very similar to the recent high-resolution X-ray structure. Some new aspects of the interaction between P680 and the OEC are suggested. This article is part of a Special Issue entitled: Metals in Bioenergetics and Biomimetics Systems.

KEYWORDS:

Density functional theory; Energy diagrams; Oxygen evolving complex; O―O bond formation; Photosystem II; Transition states

PMID:
23103385
DOI:
10.1016/j.bbabio.2012.10.006
[Indexed for MEDLINE]
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