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Molecular Dynamics Calculation and X-ray Crystallographic Study of Interaction mode between Plyamine and Z-DNA

Research Project

Project/Area Number 12672097
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical pharmacy
Research InstitutionOsaka University of Pharmaceutical Sciences

Principal Investigator

OHISHI Hirofumi  Osaka University of Pharmaceutical Sciences, Department of Pharmaceutical Sciences, Lecturer, 薬学部, 講師 (00211095)

Project Period (FY) 2000 – 2002
Project Status Completed (Fiscal Year 2002)
Budget Amount *help
¥2,600,000 (Direct Cost: ¥2,600,000)
Fiscal Year 2002: ¥500,000 (Direct Cost: ¥500,000)
Fiscal Year 2001: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2000: ¥1,500,000 (Direct Cost: ¥1,500,000)
KeywordsX-ray crystallographic structure analysis / minor groove / Polyamine / Interaction style / Molecule design / B-Z transition mechanism / Left-handed Z-DNA / long chain left-handed DNA / Z-DNA / 分子動力学計算 / 長鎖Z-DNA / 超伝導体 / B-Z混合型DNA / ポリアミンナノワイヤー / スーパーコイル / Molecular Dynamics / B-Z転移 / 発癌機構
Research Abstract

As for the transcription from DNA to t-RNA, it knows that it depends on a state of relaxation of the vector very much. About the transdiption of the vector, it knows that it doesn't happen under the state of super coil. Though a super coil is made to relax, Z-DNA plays a big part. The structure of Z-DNA depends on the kind of the surrounding metal ion concentration, polyamine concentration. We made seven kinds of the complex crystals about polyarnines and d(CG)_3 and succeeded in all the crystallization, and we could get data very expensive resolution up to 1.0Å completely. As a result of x-ray crystallographic analysis of polyamine, N1-{2-[(2-Amino-ethylamino) -ethylamino] -ethyl} -ethane-1,2-diamine and Z-DNA complex crystal, two polyamines went into the minor groove of the Z-DNA completely, and Z-DNA was stabilized.
It is the first time to clear the matter that two polyamines combined with the minor groove of Z-DNA at the room temperature by the X-ray crystal structure analysis. We m … More ade the complex crystal of polyamine of thermine N1-[3-(3-Amino-propylamino) -propyl] -propane-1,3-diamine which exists in the living body and d(CG)_3,and as a result of X-ray crystal analysis with a high resolution up to 10 Å, this polyamine connected to the minorgroove of Z-DNA too. It was cleared that two thermine molecules were combined for the minor groove of the d(CG)_3 molecule completely. It is the first time that X-ray crystallographic structural analysis cleared the matter that the natural polyamines combined with Z-DNA at the room temperature. It succeeded in the crystallization of Z-DNA of the long chain d(CG)_6 which nobody succeeded into the crystallization and we did data measurement by SPring-8, and we could collect data up to 1.7 Å resolution. It is the first time that the X-ray crystal structure analysis of the longest Z-DNA could be done. It may introduce the mechanism of relaxation of super coil by Z-DNA. So, we are trying to dear the condition of the B-Z transition by the X-ray crystallographic structure analysis. Therefore using d(CGCGCGAATTCGCGCG) with polyamines which we found stabilize the Z-DNA, we crystallize d(CGCGCGAATTCGCGCG) complexed with these polyamines, and made the combination crystal of Z-DNA and B-DNA. According to these molecules we succeeded in the molecular dynamics calculation. If we can clear the structure by x-ray crystallographic study, we can make the suggestion of B-Z transition mechanism. Less

Report

(4 results)
  • 2002 Annual Research Report   Final Research Report Summary
  • 2001 Annual Research Report
  • 2000 Annual Research Report
  • Research Products

    (17 results)

All Other

All Publications (17 results)

  • [Publications] Ohishi, Hirofumi: "The X-ray crystallographic study of long chain left handed Z-DNA and polyamine complex and structural chemistry study of effection by polyamine for the Z-DNA"Nucleic Acids Research Supplement. 53-54 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi: "The crystal structure of N1-[2-(2-amino-ethylamino)-ethyl]-ethane-1,2-diamine (polyamines) binding to the minor groove of d(CGCGCG)_2, hexamer at room temperature"FEBS Letters. 523. 29-34 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi: "The Structural Study between the Heredity Diseases and the DNAs which have Noncanonical Structure"SPring-8 User Experimental Report. 9. 199 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi: "The X-ray crystallographic study of long stem Z-DNA using the synchrotron radiation"Spring-8 User Experimental Report. 8. 209 (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi, Suzuki, Kenji, Grzeskowiak, Kazimierz, Fukuyama, Keiichi, Ishida, Toshimasa: "The X-ray crystallographic study of long chain left handed Z-DNA and polyamine complex and structural chemistry study of effection by polyamine for the Z-DNA."Nucleic Acids Research Supplement. 2(Twenty-ninth Symposiumon Nucleic Acids Chemistry). 53-54 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi, Suzuki, Kenji, Ohtsuchi, Masahiro, Hakoshima, Toshio, Rich, Alexander: "The crystal structure of N1-[2-(2-amino-ethylamino)-ethyl]-ethane-1,2-diamine (polyamines) binding to the minor groove of d(CGCGCG)_2, hexamer at room temperature."FEBS Letters. 523(1-3). 29-34 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi: "The Structural Study between the Heredity Diseases and the DNAs which have Noncanonical Structure."SPring-8 User Experimental Report. 9. 199 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Ohishi, Hirofumi: "The x-ray crystallographic study of long stem Z-DNA using the synchrotron radiation."SPring-8 User Experimental Report. 8. 209 (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2002 Final Research Report Summary
  • [Publications] Hirofumi Ohishi: "The X-ray crystallographic study of long chain left handed Z-DNA and Polyamine complex and structural chemistry study of effection by polyamine for the Z-DNA"Nucleic Acids Research Supplement. 2. 53-54 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Hirofumi Ohishi: "Crystal Structure of a Left-handed Z-DNA Hexamer, D(CG)_3 Duplex Complexed with Sythetic Polyamine Reveals Binding of a Polyamine in the Minor Groove at Room Temperature"FEBS Letters. 523. 29-34 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] Naoyoshi, Maezaki: "Pd-catalyzed asymmetric sulfinylzincation of 1-alkynoates using 1-alkynyl sulfoxides bearing a chiral auxiliary"Tetrahedron Asymmetry. 13. 1961-1964 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] In Yasuko: "Conformational comparison of μ-selective endomorphin-2 with its C-terminal free acid in DMSO solution, by 1H NMR spectroscopy and molecular modeling calculation"Journal of Peptide Research. 58. 399-412 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Yoshiji Takemoto: "Stereospecific 1,3-Migration of an Fe(CO)3 Group on Acyclic Conjugated Polyenes : Application to Remote and Iterative Asymmetric Induction"The Journal of Organic Chemistry. 66. 6116-6123 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Yasutaka Baba: "Asymmetric Total Synthesis of Halicholactone"The Journal of Organic Chemistry. 66. 81-88 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Toshifumi Minami: "Aromatase Inhibitory Activities of Standishinal and the diterpenoids from the Bark of Thuja standishii"Planta. Medica.. (In press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] Naoyoshi Maezaki: "C2-Symmetric Bis-sulfoxide : A Novel Chiral Auxiliar for Asymmetric Desymmetrization of Cyclic meso-1,2-Diols"The Jounal of Organic Chemistry. 65,11. 3284-3291 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Ken-ichi Tomita: "Molecular Structure and Mutual Recognition Between Host and Guest Molecules Found in the Crystal Structures of Oxacalix [4] arenas Complexed with Xylene Isomers"Jounal of Inclusion Phenomena and Macrocyclic Chemistry. 37. 341-357 (2000)

    • Related Report
      2000 Annual Research Report

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Published: 2000-04-01   Modified: 2016-04-21  

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