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

2007 Bulletin of the Korean Chemical Society (Print)  
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 Å of heavy atom
more » ... D. 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.
doi:10.5012/bkcs.2007.28.2.211 fatcat:64jqrispnrd7la7nujrdz47xca