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高等学校化学研究 ›› 2014, Vol. 30 ›› Issue (4): 644-649.doi: 10.1007/s40242-014-3550-z

• Articles • 上一篇    下一篇

Probe Staurosporine Drug Binding Site on Protein Kinase by PFSC

ZHENG Kun1, YANG Hong4, ZHAO Xiaofei2, JIANG Yang3, SUN Chuantao3, YANG Jia'an2   

  1. 1. Institute of Chemical and Biological Technology, Jilin Institute of Chemical Technology, Jilin 132022, P. R. China;
    2. Micro Pharmatech, Ltd., Wuhan 430075, P. R. China;
    3. Sundia MediTech Company, Ltd., Shanghai 201203, P. R. China;
    4. Jilin Gongmao Xuexiao, Jilin 132011, P. R. China
  • 出版日期:2014-08-01 发布日期:2014-05-12
  • 通讯作者: YANG Jia'an E-mail:jyang@micropht.com
  • 基金资助:

    Supported by the National Natural Science Foundation of China(Nos.20771030, 20671025).

Probe Staurosporine Drug Binding Site on Protein Kinase by PFSC

ZHENG Kun1, YANG Hong4, ZHAO Xiaofei2, JIANG Yang3, SUN Chuantao3, YANG Jia'an2   

  1. 1. Institute of Chemical and Biological Technology, Jilin Institute of Chemical Technology, Jilin 132022, P. R. China;
    2. Micro Pharmatech, Ltd., Wuhan 430075, P. R. China;
    3. Sundia MediTech Company, Ltd., Shanghai 201203, P. R. China;
    4. Jilin Gongmao Xuexiao, Jilin 132011, P. R. China
  • Online:2014-08-01 Published:2014-05-12
  • Contact: YANG Jia'an E-mail:jyang@micropht.com
  • Supported by:

    Supported by the National Natural Science Foundation of China(Nos.20771030, 20671025).

摘要：

We used a new approach, protein folding shape code(PFSC), to predict the potential staurosporine binding sites in protein kinases. Firstly, all available three dimensioned(3D) structures of protein kinases in protein databank(PDB) were converted into one-dimensional PFSC description, based on which a PFSC-kinome library was constructed. Secondly, a set of protein kinase-staurosporine complexes were analyzed to define the common structural features of the binding sites. Thirdly, the structural features of the staurosporine binding sites were used to virtually screen the PFSC-kinome library to predict multiple protein receptors that have potential binding capacity for staurosporine. Collectively, the development of the similar method for predicting drug binding site demonstrates that virtual screening protein database can provide valuable information on drug discovery and understanding of pharmacological pathways.

关键词: Staurosporine, Adenosine triphosphate(ATP)-binding site, Protein fold shape code(PFSC), Protein folding structural alignment(PFSA), Protein databank(PDB)

Abstract:

We used a new approach, protein folding shape code(PFSC), to predict the potential staurosporine binding sites in protein kinases. Firstly, all available three dimensioned(3D) structures of protein kinases in protein databank(PDB) were converted into one-dimensional PFSC description, based on which a PFSC-kinome library was constructed. Secondly, a set of protein kinase-staurosporine complexes were analyzed to define the common structural features of the binding sites. Thirdly, the structural features of the staurosporine binding sites were used to virtually screen the PFSC-kinome library to predict multiple protein receptors that have potential binding capacity for staurosporine. Collectively, the development of the similar method for predicting drug binding site demonstrates that virtual screening protein database can provide valuable information on drug discovery and understanding of pharmacological pathways.

Key words: Staurosporine, Adenosine triphosphate(ATP)-binding site, Protein fold shape code(PFSC), Protein folding structural alignment(PFSA), Protein databank(PDB)