S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction

Mikhail Askerka; Jimin Wang; David J. Vinyard; Gary W Brudvig; Victor S. Batista

doi:10.1021/acs.biochem.6b00041

S₃ State of the O₂-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction

Mikhail Askerka, Jimin Wang, David J. Vinyard, Gary W Brudvig, Victor S. Batista

Yale University

Research output: Contribution to journal › Article › peer-review

40 Citations (Scopus)

Abstract

The oxygen-evolving complex (OEC) of photosystem II has been studied in the S₃ state by electron paramagnetic resonance, extended X-ray absorption fine structure (EXAFS), and femtosecond X-ray diffraction (XRD). However, the actual structure of the OEC in the S₃ state has yet to be established. Here, we apply hybrid quantum mechanics/molecular mechanics methods and propose a structural model that is consistent with EXAFS and XRD. The model supports binding of water ligands to the cluster in the S₂ → S₃ transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.

Original language	English
Pages (from-to)	981-984
Number of pages	4
Journal	Biochemistry
Volume	55
Issue number	7
DOIs	https://doi.org/10.1021/acs.biochem.6b00041
Publication status	Published - Mar 1 2016

ASJC Scopus subject areas

Biochemistry

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10.1021/acs.biochem.6b00041

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title = "S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction",

abstract = "The oxygen-evolving complex (OEC) of photosystem II has been studied in the S3 state by electron paramagnetic resonance, extended X-ray absorption fine structure (EXAFS), and femtosecond X-ray diffraction (XRD). However, the actual structure of the OEC in the S3 state has yet to be established. Here, we apply hybrid quantum mechanics/molecular mechanics methods and propose a structural model that is consistent with EXAFS and XRD. The model supports binding of water ligands to the cluster in the S2 → S3 transition through a carousel rearrangement around Mn4, inspired by studies of ammonia binding.",

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AU - Brudvig, Gary W

AU - Batista, Victor S.

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