Probe Staurosporine Drug Binding Site on Protein Kinase by PFSC  

作　　者：ZHENG Kun YANG Hong ZHAO Xiaofei JIANG Yang SUN Chuantao YANG Jia'an 

机构地区：[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　　处：《Chemical Research in Chinese Universities》2014年第4期644-649,共6页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（Nos.20771030, 20671025）.Acknowledgements We are thankful to HAN Weiwei and WANG Ye in the Key Laboratory for Molecular Enzymology and Engineering of the Ministry of Education, Jilin University for assistance in using the computational facilities.

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.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） 

分 类 号：Q55[生物学—生物化学] Q457