Docking Study of Bryostatins to Protein Kinase Cδ Cys2 Domain

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概要

• 論文の詳細を見る

• The docking structure of bryostatin 1,a potent activator of protein kinase C (PKG), to the crystal structure of PKCδ cys2 domain was examined computationally. Prior to the docking study, possible conformers of the 20-membered ring of bryostatin 1 were searched by the high-temperature molecular dynamics calculation method. For each conformer thus identified, the most stable docking model to PKC was searched without any presumptions, covering all possible binding modes and ligand conformations, using our automatic docking program ADAM. Among the seven conformers, the conformer with a ring conformation almost identical to that in the crystal (root mean square deviation=0.187Å) yielded the most stable PKC-bryostatin 1 complex. The bryostatin molecule fits well to the cone-shaped bottom of the PKC binding cavity, forming four hydrogen bonds with main chain groups. On the basis of this docking structure, the structure-activity relations of various bryostatins are well explained.

• 社団法人日本薬学会の論文
• 1999-08-15

著者

• 遠藤 泰之

  東北薬科大学薬学部

• Itai Akiko

  Insitute Of Medicinal Molecular Design Key Molecular Inc.

• 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

• KIMURA Kaname

  Insitute of Medicinal Molecular Design, Key Molecular, Inc.,

• TOMIOKA Nobuo

  Insitute of Medicinal Molecular Design, Key Molecular, Inc.,

• ENDO Yasuyuki

  Graduate School of Pharmaceutical Sciences, The University of Tokyo

• Kimura Kaname

  Insitute Of Medicinal Molecular Design Key Molecular Inc.

• Shudo K

  Research Foundation Itsuu Laboratory

• Endo Yasuyuki

  Graduate School Of Pharmaceutical Sciences University Of Tokyo

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