目的:研究人细胞周期蛋白依赖性激酶2(CDK2)与抑制剂roscovitine相互作用的机制.方法:利用分子动力学模拟的方法研究roscovitine与CDK2之间的相互作用.结果:和空载CDK2相比,roscovitine的存在会使RMSD和RMSF值略微降低,但roscovitine会显著影响CDK2活性位点残基侧链二面角.Roscovitine在分子动力学模拟过程中会与Ile10和Leu83形成稳定的氢键作用.结论:Roscovitine对CDK2骨架运动影响不大,但会使CDK2活性位点残基的侧链构象发生变化.Roscovitine与Ile10和Leu83之间的氢键作用是CDK2对roscovitine进行识别的重要途径.%Objective: To study the interaction mechanisms of inhibitor roscovitine with human cyclin-dependent kinase 2 (CDK2). Methods: Molecular dynamics simulation was used to investigate the interaction between roscovitine and CDK2. Results: The existence of roscovitine made the RMSD and RMSF values little larger than the apo-form of CDK2, but had significant impact on the side chain dihedrals of residues in the active site of CDK2. Roscovitine also could form stable hydrogen bonding with Ile10 and Leu83. Conclusion: Roscovitine do not have significant influence on the backbone movement of CDK2, but significant change is found in side chain conformation of residues in the active site of CDK2 due to the roscovitine bonding. The hydrogen bonds between roscovitine and Ile10, Leu83 are key pathways for CDK2 to recognize roscovitine.
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