Theoretical Study on Catalytic Mechanism of Metalloenzyme including Manganese Ions at Active Site
| Project/Area Number |
22550010
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Mie University |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Project Status |
Completed (Fiscal Year 2012)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2012: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2011: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2010: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 生物物理科学 / 金属酵素 / マンガンイオン / 酸素発生複合体 / Mn/Fe２核系 / 光化学系II / ホスファターゼ / B3LYP / 自然軌道解析 / Mn/Fe2核系 / リボヌクレオチド還元酵素 / 光科学系II |
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| Research Abstract |
Oxygen-Evolving Complex (OEC), which is one of metalloenzymes including manganese ions at active site, catalyzes four-electron oxidation of two water molecules to give oxygen. The catalytic mechanism of OEC is unclear and has been investigated intensively based on theoretical and experimental viewpoints. We have determined the molecular and electronic structures of five oxidative states, S0, S1, S2, S3,and S4 proposed as Kok cycle using theoretical study. We have also proposed the catalyticmechanism. It is expected that our results will be basis to develop a new unit producing oxygen and hydrogen as next-generation energy.
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Report
(4 results)
Research Products
(51 results)
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[Journal Article] The Nature of chemical bonds of the CaMn4O5cluster in oxygen evolving complex of photosystem II. Jahn-Teller distortion and its suppression by Ca doping in cubane structures2013
Author(s)
K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka
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Journal Title
Internat. J. Quantum Chem
Volume: 113
Issue: 4
Pages: 453-473
DOI
Related Report
Peer Reviewed
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[Journal Article] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathway Revealed for CaMn4O5 Cluster of PSII Refined to 1.9 A X-Ray Resolution2012
Author(s)
T. Saito, S. Yamanaka, K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umeda, K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, M. Shoji, Y. Yoshioka and K. Yamaguchi
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Journal Title
Internat. J. Quantum. Chem
Volume: 112
Pages: 253-276
Related Report
Peer Reviewed
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[Journal Article] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathway Revealed for CaMn_4O_5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution2012
Author(s)
T.Saito, S.Yamanaka, K.Kanda, H.Isobe, Y.Takano, Y.Shigeta, Y.Umeda, K.Kawakami, J.-R.Shen, N.Kamiya, M.Okumura, M.Shoji, Y.Yoshioka, K.Yamaguchi
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Journal Title
Internat.J.Quantum.Chem.
Volume: 112
Pages: 253-276
Related Report
Peer Reviewed
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[Presentation] Development of Broken Symmetry Methods-Application to the CaMn_4O_5 Cluster at OEC of PSII Refined to 1.9 AX-Ray Resolution-2011
Author(s)
K. Kanda, S. Yamanaka, T. Saito, Y. Umena, K. Kawakami, J. R. Shen, N. Kamiya, M. Okumura, Y. Yoshioka, K. Yamaguchi
Organizer
7-th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
Place of Presentation
Waseda University, Tokyo, Japan.
Related Report
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[Presentation] Development of Broken Symmetry Methods-Application to the CaMn_4O_5 Cluster at OEC of PSII Refined to 1.9 Å X-Ray Resolution2011
Author(s)
K.Kanda, S.Yamanaka, T.Saito, Y.Umena, K.Kawakami, J.R.Shen, N.Kamiya, M.Okumura, Y.Yoshioka, K.Yamaguchi
Organizer
7-th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
Place of Presentation
Waseda University, Tokyo, Japan
Related Report
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