Computational analysis on similarity of binding pockets in proteins

DOI
  • Inoue Takafumi
    Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University
  • Sugimoto Manabu
    Applied Chemistry and Biochemistry, Faculty of Engineering, Kumamoto University Graduate School of Science and Technology, Kumamoto University Research Center for Advanced Science and Technology, The University of Tokyo

Bibliographic Information

Other Title
  • タンパク質の結合ポケットの類似性に関する検討
  • FMO計算に基づく電子状態インフォマティックス解析
  • Electronic-Structure Informatics analysis on the FMO-based fragment interaction analysis

Description

We study the spatial distribution of amino acid residues that strongly interact with a ligand bound to the binding pocket of a protein. This analysis is based on the fragment molecular orbital (FMO) calculations. Taking the binding pocket of the protein as the center, we develop a method where the binding pocket was numerically evaluated on the basis of results from FMO calculations. By using the newly developed method, homology of different ligands and binding pockets are analyzed for characterization and classification.

Journal

Keywords

Details 詳細情報について

  • CRID
    1390282680713135232
  • NII Article ID
    130005418933
  • DOI
    10.11545/ciqs.2016.0_p3
  • Text Lang
    ja
  • Data Source
    • JaLC
    • CiNii Articles
  • Abstract License Flag
    Disallowed

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