Effects of conformational dynamics on predicted protein druggability
Effects of conformational dynamics on predicted protein druggability
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DOI：
10.1002/cmdc.200500013
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发表时间：
2006-01-01
期刊：
影响因子：
3.4
通讯作者：
Hajduk, Philip J.
中科院分区：
文献类型：
--
作者：
Brown, Scott P.;Hajduk, Philip J.
药物靶向：将蛋白质结合口袋的波动纳入蛋白质可药用性的计算中，提高了实验数据与仅基于静态蛋白质结构评估的预测之间的一致性。Bcl-xL的预测的可药用性受益于从分子动力学模拟中获得的多种构象的结合，其捕获结合口袋形状和大小的波动（A和B中示出了两种这样的结构）。
Drug targeting: The incorporation of protein binding-pocket fluctuations into the calculation of protein druggability improves the agreement between experimental data and predictions based on assessment of static protein structures alone. The predicted druggability of Bcl-xL benefits from the incorporation of multiple conformations taken from molecular dynamics simulation, which captures fluctuations in binding pocket shape and size (two such structures shown in A and B).