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CDK8; structure; molecular dynamics simulation; kinase domain; LXXLL motif; drug binding site; SET MODEL CHEMISTRY; MEDIATOR COMPLEX; TOTAL ENERGIES; TRANSCRIPTION; ACTIVATION; MUTATION; CHARGES; CANCERS; TARGET; MODULE
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Full-Text Articles in Biology
All-Atomic Molecular Dynamic Studies Of Human And Drosophila Cdk8: Insights Into Their Kinase Domains, The Lxxll Motifs, And Drug Binding Site, Wu Xu, Xiao-Jun Xie, Ali K. Faust, Mengmeng Liu, Xiao Li, Feng Chen, Ashlin A. Naquin, Avery C. Walton, Peter W. Kishbaugh, Jun-Yuan Ji
All-Atomic Molecular Dynamic Studies Of Human And Drosophila Cdk8: Insights Into Their Kinase Domains, The Lxxll Motifs, And Drug Binding Site, Wu Xu, Xiao-Jun Xie, Ali K. Faust, Mengmeng Liu, Xiao Li, Feng Chen, Ashlin A. Naquin, Avery C. Walton, Peter W. Kishbaugh, Jun-Yuan Ji
Faculty Publications
Cyclin-dependent kinase 8 (CDK8) and its regulatory partner Cyclin C (CycC) play conserved roles in modulating RNA polymerase II (Pol II)-dependent gene expression. To understand the structure and function relations of CDK8, we analyzed the structures of human and Drosophila CDK8 proteins using molecular dynamics simulations, combined with functional analyses in Drosophila. Specifically, we evaluated the structural differences between hCDK8 and dCDK8 to predict the effects of the LXXLL motif mutation (AQKAA), the P154L mutations, and drug binding on local structures of the CDK8 proteins. First, we have observed that both the LXXLL motif and the kinase activity of CDK8 …