A Simple and Efficient Docking Method to the Cyclin-Dependent Kinase 2

Bulletin of the Korean chemical society

Jinyoung Kim¹  Hyunah Choo¢Ó¹  Kwang-Su Park¹  Youhoon Chong¹ 

关键词: CDK2;    Docking;    Mutation;    CoMSIA;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The subtle but significant differences and thereby the lack of consensus in active site structures among the crystal structures of cyclin-dependent kinase 2 (CDK2) has hampered structure-based drug design. In this study, we devised a simple but effective ‘mutation, pharmacophore-guided docking, followed by mutation�? strategy to generate an “average�? CDK2 structure, which was used for ligand docking study to successfully reproduce 30 out of 32 X-ray ligand positions within 2.0 A of heavy atom RMSD. This novel docking method was applied for structure-based 3D QSAR with CoMSIA study of a series of structurally related ligands, which showed a good discrimination between CDK2 binders and nonbinders.

【 授权许可】

Unknown