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2007 Fiscal Year Final Research Report Summary

Systematic analyses and development of classification for catalytic mechanisms of oxidoreductase enzymes based on structural information

Research Project

Project/Area Number 17300097
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Bioinformatics/Life informatics
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

NAGANO Nozomi  National Institute of Advanced Industrial Science and Technology, Computational Biology Research Center, Senior Research Scientist (70357648)

Co-Investigator(Kenkyū-buntansha) TSUKAMOTO Koki  Computational Biology Research Center, Research Staff (90399501)
Project Period (FY) 2005 – 2007
Keywordsoxidoreductases / protein structures / enzyme active sites / enzyme reactions / classification
Research Abstract

It is much more difficult to analyze oxidoreduction reactions than other reactions. Non-oxidoreduction reactions such as hydrolysis, transfer, and isomerization can be inferred from changes in the covalent-bonds of ligand molecules at enzyme-active sites. However, electron transmission and redox potential cannot be predicted merely using. structural information because analyses must incorporate spectroscopic data and theoretical calculations, such as those of quantum chemistry. It is therefore extremely difficult to analyze, compare, and classify oxidoreduction reactions merely using structural information. In this study, we analyzed and classified oxidoreductase reactions by categorizing them as follows : 1. electron transfer ; 2. hydride transfer, which involves proton transfer as well as electron transfer using mainly the nicotinamide group of NAD-related compounds and the flavin group of FAD and FMN ; 3. oxygenation, which involves dioxygen ; and 4. hydrogen activation, which produces hydrogen gas, or which consumes hydrogen gas to produce protons. We specifically address electron transfer reactions and electron transfer proteins. Results show some correlations between the cofactors and reaction types. Moreover, some oxidoreductases catalyze complex reactions, which are classifiable into several reactions, some of which are non-oxidoreduction reactions.

  • Research Products

    (18 results)

All 2008 2007 2006 Other

All Journal Article (10 results) (of which Peer Reviewed: 5 results) Presentation (6 results) Book (1 results) Remarks (1 results)

  • [Journal Article] 酵素関連データベースの活用 - 産業応用可能性の高い酵素蛋白質の検索2008

    • Author(s)
      長野 希美
    • Journal Title

      バイオインダストリー(シーエムシー出版) 25

      Pages: 53-61

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Systematic Comparison of Catalytic Mechanisms of Hydrolysis and Transfer Reactions Classified in the EzCatDB2007

    • Author(s)
      N.Nagano, T.Noguchi, Y.Akiyama
    • Journal Title

      PROTEINS: Structure, Function, and Bioinformatics. 66

      Pages: 147-159

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Evaluation for interaction energy between glutamine and glutamine and various chemical compounds for developing the virtual screening system using quantum chemical calculations and molecular dynamics simulations.2007

    • Author(s)
      K.Tsukamoto, H.Shimizu, T.Ishida, Y.Akiyama, N.Nukina
    • Journal Title

      WSEAS Transactions on Computers 6

      Pages: 636-641

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] 酵素触媒機構データベース:EzCatDB -加水分解反応、転移反応機構の系統的な比較について2007

    • Author(s)
      長野 希美
    • Journal Title

      生物物理 47

      Pages: 323-327

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Evaluation for interaction energy between glutamine and glutamine and various chemical compounds for developing the virtual screening system using quantum chemical calculations and molecular dynamics simulations.2007

    • Author(s)
      K. Tsukamoto, H. Shimizu, T. Ishida, Y. Akiyama, N. Nukina
    • Journal Title

      WSEAS Transactions on Computers 6(4)

      Pages: 636-641

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Systematic Comparison of Catalytic Mechanisms of Hydrolysis and Transfer Reactions Classified in the EzCatDB Database.2007

    • Author(s)
      N. Nagano, T. Noguchi, Y. Akiyama
    • Journal Title

      PROTEINS : Structure, Function, and Bioinformatics. 66

      Pages: 147-159

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Aggrigation mechanism of polyglutamine diseases revealed using quantum chemical calculations, fragment molecular orbital calculations, molecular dynamics simulations, and binding free energy calculations2006

    • Author(s)
      K.Tsukamoto, H.Shimizu, T.Ishida, Y.Akiyama, N.Nukina
    • Journal Title

      Journal of Molecular Structure:THEOCHEM 778

      Pages: 85-95

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Automated Docking of NADH to the Active Site of Nitric Oxide Reductase from Fusarium Oxysporum and Semi-empirical Calculations of the Electron Transfer Mechanism and the Hydrogen-bonding Network2006

    • Author(s)
      K.Tsukamoto, Y.Akiyama
    • Journal Title

      WSEAS Transactions on Computers 5

      Pages: 1701-1706

    • Description
      「研究成果報告書概要(和文)」より
    • Peer Reviewed
  • [Journal Article] Aggrigation mechanism of polyglutamine diseases revealed using quantum chemical calculations, fragment molecular orbital calculations, molecular dynamics simulations, and binding free energy calculations.2006

    • Author(s)
      K. Tsukamoto, H. Shimizu, T. Ishida, Y. Akiyama, N. Nukina
    • Journal Title

      Journal of Molecular Structure : THEOCHEM 778

      Pages: 85-95

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Automated Docking of NADH to the Active Site of Nitric Oxide Reductase from Fusarium Oxysporum and Semi-empirical Calculations of the Electron Transfer Mechanism and the Hydrogen-bonding Network.2006

    • Author(s)
      K. Tsukamoto, Y. Akiyama
    • Journal Title

      WSEAS Transactions on Computers 5(8)

      Pages: 1701-1706

    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] 多様な酵素の形と働き2007

    • Author(s)
      長野 希美
    • Organizer
      第45回日本生物物理学会年会・市民講演会
    • Place of Presentation
      横浜
    • Year and Date
      2007-12-23
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Systematic Analysis of Catalytic Mechanisms of Hydrolysis and Transfer Reactions Classified in the EzCatDB Database2007

    • Author(s)
      Nozomi Nagano, Zen-ich Nakagawa
    • Organizer
      The 2007 Annual Conference of Japanese Society for Bioinformatics (JSBi2007)
    • Place of Presentation
      東京・台場
    • Year and Date
      2007-12-18
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Aggregation mechanism of polyglutamine diseases revealed using quantum chemical calculations, fragment molecular orbital calculations, molecular dynamics simulations, and binding free energy calculations2007

    • Author(s)
      Koki Tsukamoto, Hideaki Shimizu, Takashi Ishida, Yutaka Akiyama, Nobuyuki Nukina
    • Organizer
      The 2007 Annual Conference of Japanese Society for Bioinformatics (JSBi2007)
    • Place of Presentation
      東京・お台場
    • Year and Date
      2007-12-18
    • Description
      「研究成果報告書概要(和文)」より
  • [Presentation] Zen-ich Nakagawa, Systematic Analysis of Catalytic Mechanisms of Hydrolysis and Transfer Reactions Classified in the EzCatDB Database2007

    • Author(s)
      Nozomi Nagano
    • Organizer
      Bioinformatics(JSBi2007)
    • Place of Presentation
      Tokyo
    • Year and Date
      2007-12-18
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] Aggregation mechanism of polyglutamine diseases revealed using quantum chemical calculations, fragment molecular orbital calculations, molecular dynamics simulations,and binding free energy calculations2007

    • Author(s)
      Koki Tsukamoto, Hideaki Shimizu, Takashi Ishida,Yutaka Akiyama, Nobuyuki Nukina
    • Organizer
      The 2007 Annual Conference of Japanse Society for Bioinformatics(JSBi2007)
    • Place of Presentation
      Tokyo
    • Year and Date
      2007-12-18
    • Description
      「研究成果報告書概要(欧文)」より
  • [Presentation] 酵素触媒機構データベースEzCatDBの活用法 - 酵素蛋白質と化合物のデータ2007

    • Author(s)
      長野 希美
    • Organizer
      第280回CBI学会研究講演会
    • Place of Presentation
      東京・駒場
    • Year and Date
      2007-12-05
    • Description
      「研究成果報告書概要(和文)」より
  • [Book] 「酵素触媒機構データベースEzCatDB」、バイオテクノロジー・ジャーナル、6巻4号437-439頁2006

    • Author(s)
      長野 希美
    • Total Pages
      3
    • Publisher
      羊土社
    • Description
      「研究成果報告書概要(和文)」より
  • [Remarks] 「研究成果報告書概要(和文)」より

    • URL

      http://mbs.cbrc.jp/EzCatDB/RLCP/r10/index.html

URL: 

Published: 2010-02-04  

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