S0-state model of the oxygen-evolving complex of photosystem II

Rhitankar Pal, Christian F A Negre, Leslie Vogt, Ravi Pokhrel, Mehmed Z. Ertem, Gary W Brudvig, Victor S. Batista

Research output: Contribution to journalArticle

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Abstract

The S0 → S1 transition of the oxygen-evolving complex (OEC) of photosystem II is one of the least understood steps in the Kok cycle of water splitting. We introduce a quantum mechanics/molecular mechanics (QM/MM) model of the S0 state that is consistent with extended X-ray absorption fine structure spectroscopy and X-ray diffraction data. In conjunction with the QM/MM model of the S1 state, we address the proton-coupled electron-transfer (PCET) process that occurs during the S 0 → S1 transition, where oxidation of a Mn center and deprotonation of a μ-oxo bridge lead to a significant rearrangement in the OEC. A hydrogen bonding network, linking the D1-D61 residue to a Mn-bound water molecule, is proposed to facilitate the PCET mechanism.

Original languageEnglish
Pages (from-to)7703-7706
Number of pages4
JournalBiochemistry
Volume52
Issue number44
DOIs
Publication statusPublished - Nov 5 2013

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Molecular mechanics
Photosystem II Protein Complex
Quantum theory
Mechanics
Protons
Extended X ray absorption fine structure spectroscopy
Oxygen
Deprotonation
Molecular Models
Electrons
Water
Hydrogen bonds
Water Cycle
X ray diffraction
Oxidation
Molecules
Hydrogen Bonding
X-Ray Diffraction
Spectrum Analysis
X-Rays

ASJC Scopus subject areas

  • Biochemistry
  • Medicine(all)

Cite this

Pal, R., Negre, C. F. A., Vogt, L., Pokhrel, R., Ertem, M. Z., Brudvig, G. W., & Batista, V. S. (2013). S0-state model of the oxygen-evolving complex of photosystem II. Biochemistry, 52(44), 7703-7706. https://doi.org/10.1021/bi401214v

S0-state model of the oxygen-evolving complex of photosystem II. / Pal, Rhitankar; Negre, Christian F A; Vogt, Leslie; Pokhrel, Ravi; Ertem, Mehmed Z.; Brudvig, Gary W; Batista, Victor S.

In: Biochemistry, Vol. 52, No. 44, 05.11.2013, p. 7703-7706.

Research output: Contribution to journalArticle

Pal, R, Negre, CFA, Vogt, L, Pokhrel, R, Ertem, MZ, Brudvig, GW & Batista, VS 2013, 'S0-state model of the oxygen-evolving complex of photosystem II', Biochemistry, vol. 52, no. 44, pp. 7703-7706. https://doi.org/10.1021/bi401214v
Pal R, Negre CFA, Vogt L, Pokhrel R, Ertem MZ, Brudvig GW et al. S0-state model of the oxygen-evolving complex of photosystem II. Biochemistry. 2013 Nov 5;52(44):7703-7706. https://doi.org/10.1021/bi401214v
Pal, Rhitankar ; Negre, Christian F A ; Vogt, Leslie ; Pokhrel, Ravi ; Ertem, Mehmed Z. ; Brudvig, Gary W ; Batista, Victor S. / S0-state model of the oxygen-evolving complex of photosystem II. In: Biochemistry. 2013 ; Vol. 52, No. 44. pp. 7703-7706.
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