ADVANCED COMPUTATIONAL DOCKING OF TWO TELEOCIDIN CONGENERS TO CYS2 DOMAIN OF PROTEIN KINASE Cδ

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概要

• 論文の詳細を見る

• We simulated the docking of two teleocidin congeners to the cys2 domain structure observed in the crystalline complex of protein kinase Cδ with phorbol-13-acetate. The most stable docking models were searched for two conformers of (-)-indolactam-V ((-)-IL-V), twist and sofa form, and for (-)-benzolactam-V ((-)-BL-V8) by using an automatic docking method, ADAM, which can cover all possible binding modes and conformations. The twist form of (-)-IL-V and (-)-BL-V8 molecules fitted well into the same cavity as phorbol-13-acetate. Of the three functional groups hydrogen-bonding to the protein, two hydrogen-bonded with protein atoms in common with phorbol-13-acetate, but the third one hydrogen-bonded with a different protein atom from that in the case of phorbol-13-acetate.

• 社団法人日本薬学会の論文
• 1997-03-15

著者

• 遠藤 泰之

  東北薬科大学薬学部

• ITAI Akiko

  Institute of Medicinal Molecular Design, Inc

• Itai Akiko

  Insitute Of Medicinal Molecular Design Key Molecular Inc.

• Shitaka Mayuko

  Faculty Of Pharmaceutical Sciences The University Of Tokyo

• MATSUO Atsushi

  Institute of Medicinal Molecular Design

• MIZUTANI Miho

  Institute of Medicinal Molecular Design

• TOMIOKA Nobuo

  Institute of Medicinal Molecular Design

• ENDO Yasuyuki

  Faculty of Pharmaceutical Sciences, The University of Tokyo

• SHUDO Koichi

  Faculty of Pharmaceutical Sciences, The University of Tokyo

• Tomioka N

  Insitute Of Medicinal Molecular Design Key Molecular Inc.

• Mizutani Miho

  Insitute Of Medicinal Molecular Design Key Molecular Inc.

• Shudo Koichi

  Graduate School Of Pharmaceutical Sciences The University Of Tokyo

• Shudo Koichi

  Faculty Of Pharmaceutical Science Kyushu University

• Shudo K

  Research Foundation Itsuu Laboratory

• Itai Akiko

  Institute Of Medicinal Molecular Design

• Matsuo Atsushi

  Institute For Materials Research Tohoku University

• Endo Yasuyuki

  Faculty Of Pharmaceutical Sciences Tohoku Pharmaceutical University

• Y.Mizutani Miho

  Institute of Medicinal Molecular Design

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