Initial Mn2+ binding site in photoassembly of the water-oxidizing Mn4CaO5 cluster in photosystem II as studied by quantum mechanics/molecular mechanics calculations

Shin Nakamura; Takumi Noguchi

doi:10.1016/j.cplett.2019.02.029

Initial Mn²⁺ binding site in photoassembly of the water-oxidizing Mn₄CaO₅ cluster in photosystem II as studied by quantum mechanics/molecular mechanics calculations

Shin Nakamura, Takumi Noguchi

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

7 Citations (Scopus)

Abstract

The initial Mn²⁺ binding site in photoassembly of the Mn₄CaO₅ cluster, the catalytic center of water oxidation in photosystem II, was studied using quantum mechanics/molecular mechanics calculations. Among the five metal sites (Mn1–Mn4 and Ca) of the Mn₄CaO₅ cluster, the Mn1 site involving D1-H332 was most stable for Mn²⁺ binding, while the Mn2 site showed a slightly higher energy comparable to the thermal fluctuation energy at room temperature. It is thus suggested that Mn²⁺ binding at the Mn1 site, likely in equilibrium with that at the Mn2 site, is the initial step of photoassembly of the Mn₄CaO₅ cluster.

Original language	English
Pages (from-to)	62-67
Number of pages	6
Journal	Chemical Physics Letters
Volume	721
DOIs	https://doi.org/10.1016/j.cplett.2019.02.029
Publication status	Published - Apr 16 2019
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2019.02.029

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title = "Initial Mn2+ binding site in photoassembly of the water-oxidizing Mn4CaO5 cluster in photosystem II as studied by quantum mechanics/molecular mechanics calculations",

abstract = "The initial Mn2+ binding site in photoassembly of the Mn4CaO5 cluster, the catalytic center of water oxidation in photosystem II, was studied using quantum mechanics/molecular mechanics calculations. Among the five metal sites (Mn1–Mn4 and Ca) of the Mn4CaO5 cluster, the Mn1 site involving D1-H332 was most stable for Mn2+ binding, while the Mn2 site showed a slightly higher energy comparable to the thermal fluctuation energy at room temperature. It is thus suggested that Mn2+ binding at the Mn1 site, likely in equilibrium with that at the Mn2 site, is the initial step of photoassembly of the Mn4CaO5 cluster.",

author = "Shin Nakamura and Takumi Noguchi",

note = "Funding Information: QM/MM calculations were performed at the Research Center for Computational Science, Okazaki, Japan . This study was supported by Grants-in-Aid for JSPS Fellows (Grant 15J10320 to S.N.) and JSPS KAKENHI Grant Number JP17H06433 , JP17H06435 , and JP17H03662 (to T.N). Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

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doi = "10.1016/j.cplett.2019.02.029",

language = "English",

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pages = "62--67",

journal = "Chemical Physics Letters",

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T1 - Initial Mn2+ binding site in photoassembly of the water-oxidizing Mn4CaO5 cluster in photosystem II as studied by quantum mechanics/molecular mechanics calculations

AU - Nakamura, Shin

AU - Noguchi, Takumi

N1 - Funding Information: QM/MM calculations were performed at the Research Center for Computational Science, Okazaki, Japan . This study was supported by Grants-in-Aid for JSPS Fellows (Grant 15J10320 to S.N.) and JSPS KAKENHI Grant Number JP17H06433 , JP17H06435 , and JP17H03662 (to T.N). Publisher Copyright: © 2019 Elsevier B.V.

PY - 2019/4/16

Y1 - 2019/4/16

N2 - The initial Mn2+ binding site in photoassembly of the Mn4CaO5 cluster, the catalytic center of water oxidation in photosystem II, was studied using quantum mechanics/molecular mechanics calculations. Among the five metal sites (Mn1–Mn4 and Ca) of the Mn4CaO5 cluster, the Mn1 site involving D1-H332 was most stable for Mn2+ binding, while the Mn2 site showed a slightly higher energy comparable to the thermal fluctuation energy at room temperature. It is thus suggested that Mn2+ binding at the Mn1 site, likely in equilibrium with that at the Mn2 site, is the initial step of photoassembly of the Mn4CaO5 cluster.

AB - The initial Mn2+ binding site in photoassembly of the Mn4CaO5 cluster, the catalytic center of water oxidation in photosystem II, was studied using quantum mechanics/molecular mechanics calculations. Among the five metal sites (Mn1–Mn4 and Ca) of the Mn4CaO5 cluster, the Mn1 site involving D1-H332 was most stable for Mn2+ binding, while the Mn2 site showed a slightly higher energy comparable to the thermal fluctuation energy at room temperature. It is thus suggested that Mn2+ binding at the Mn1 site, likely in equilibrium with that at the Mn2 site, is the initial step of photoassembly of the Mn4CaO5 cluster.

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VL - 721

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Initial Mn²⁺ binding site in photoassembly of the water-oxidizing Mn₄CaO₅ cluster in photosystem II as studied by quantum mechanics/molecular mechanics calculations

Abstract

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