ArticleProceedings of the National Academy of Sciences of the United States of America2014
Pathway for Mn-cluster oxidation by tyrosine-Z in the S2 state of photosystem II.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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31 citing papers in PubMed.
- Three rate-determining protein roles in photosynthetic ONature communications · 2025Article
- Energetics of tryptophan residues in electron transfer and photoprotection of type-II photosynthetic reaction centers.PNAS nexus · 2025Article
- Electron Transfer Mechanism from the Oxygen-Evolving Complex to the Electron-Acceptor Tyrosine during the SACS omega · 2025Article
- Photosystem II: Probing Protons and Breaking Barriers.Biochemistry · 2025Review
- Article
- Theoretical elucidation of the structure, bonding, and reactivity of the CaMnPhotosynthesis research · 2024Review
- The SPhotosynthesis research · 2024Article
- Unravelling MnPhysical chemistry chemical physics : PCCP · 2024Article
- The Effect of Removal of External Proteins PsbO, PsbP and PsbQ on Flash-Induced Molecular Oxygen Evolution and Its Biphasicity in Tobacco PSII.Current issues in molecular biology · 2024Article
- Exploring the Deprotonation Process during Incorporation of a Ligand Water Molecule at the Dangling Mn Site in Photosystem II.The journal of physical chemistry. B · 2024Article
- Comprehensive Evaluation of Models for Ammonia Binding to the Oxygen Evolving Complex of Photosystem II.The journal of physical chemistry. B · 2024Article
- Interplay of two low-barrier hydrogen bonds in long-distance proton-coupled electron transfer for water oxidation.PNAS nexus · 2023Article
- Structural and energetic insights into Mn-to-Fe substitution in the oxygen-evolving complex.iScience · 2023Article
- Insights into the protonation state and spin structure for thePNAS nexus · 2023Article
- Article
- Protonation structure of the closed-cubane conformation of the OPNAS nexus · 2022Article
- Reversible Structural Isomerization of Nature's Water Oxidation Catalyst Prior to O-O Bond Formation.Journal of the American Chemical Society · 2022Article
- Molecular Principles of Redox-Coupled Protonation Dynamics in Photosystem II.Journal of the American Chemical Society · 2022Article
- Redox Isomerism in the SChemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Orientational Jahn-Teller Isomerism in the Dark-Stable State of Nature's Water Oxidase.Angewandte Chemie (International ed. in English) · 2021Article
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3 authors.
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Abstract
Water oxidation in photosynthetic organisms occurs through the five intermediate steps S0-S4 of the Kok cycle in the oxygen evolving complex of photosystem II (PSII). Along the catalytic cycle, four electrons are subsequently removed from the Mn4CaO5 core by the nearby tyrosine Tyr-Z, which is in turn oxidized by the chlorophyll special pair P680, the photo-induced primary donor in PSII. Recently, two Mn4CaO5 conformations, consistent with the S2 state (namely, S2(A) and S2(B) models) were suggested to exist, perhaps playing a different role within the S2-to-S3 transition. Here we report multiscale ab initio density functional theory plus U simulations revealing that upon such oxidation the relative thermodynamic stability of the two previously proposed geometries is reversed, the S2(B) state becoming the leading conformation. In this latter state a proton coupled electron transfer is spontaneously observed at ∼100 fs at room temperature dynamics. Upon oxidation, the Mn cluster, which is tightly electronically coupled along dynamics to the Tyr-Z tyrosyl group, releases a proton from the nearby W1 water molecule to the close Asp-61 on the femtosecond timescale, thus undergoing a conformational transition increasing the available space for the subsequent coordination of an additional water molecule. The results can help to rationalize previous spectroscopic experiments and confirm, for the first time to our knowledge, that the water-splitting reaction has to proceed through the S2(B) conformation, providing the basis for a structural model of the S3 state.
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