Docking studies on kinesin spindle protein inhibitors: an important cooperative 'minor binding pocket' which increases the binding affinity significantly

作者：Jiang Cheng; Chen Yadong; Wang Xiaojian; You Qidong^*

来源：Journal of Molecular Modeling, 2007, 13(9): 987-992.

DOI：10.1007/s00894-007-0219-2

• KSP inhibitors
• binding pocket
• docking

Fifteen KSP inhibitors were docked into the receptor and the binding mode was analyzed for the first time. It was considered that in addition to the main binding pocket all the inhibitors merged in, there exists a cooperative minor binding pocket, which could be explored for significantly increased binding affinity. In addition, a good linear relationship between the biological activities and the lowest binding free energies has also been found. This may help in predicting the binding affinity of newly designed KSP inhibitors.

• 出版日期2007-9
• 单位中国药科大学