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 ...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.展开更多
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.
文摘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.
