The computational differentiation of binding modes for CDK2 bound purine analogs

被引：0
|
作者：
Shen, J [1 ]
Borcherding, D [1 ]
机构：
[1] Aventis Pharmaceut Inc, Bridgewater, NJ 08807 USA
来源：
MEDICINAL CHEMISTRY RESEARCH | 2003年 / 12卷 / 08期
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D O I：
暂无
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
The intermolecular hydrogen bond patterns between CDK2 and 2-aminopurine suggest six possible binding modes. An energy minimization and buildup procedure is used to construct conformers of various purine substructures in each orientation. This systematic computation has correctly identified three existing binding modes for ATP, olomoucine and isopentenyladenine in agreement with experiments. The optimal binding modes are dictated by the sum of electrostatic and strain energies.
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页码：435 / 443
页数：9
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