Ligand-Protein Cross-Docking with Water Molecules
Ligand-Protein Cross-Docking with Water Molecules
复制标题
DOI：
10.1021/ci900345h
复制
发表时间：
2010-02
影响因子：
5.6
通讯作者：
R. Thilagavathi;R. Mancera
中科院分区：
文献类型：
--
作者：
R. Thilagavathi;R. Mancera
配体-蛋白质对接的准确性可能受到蛋白质表面上水分子的存在的影响。交叉对接模拟已经进行了一些配体-蛋白质复合物的各种蛋白质，其晶体结构中含有水分子在其结合位点。仅考虑在蛋白质结合位点中发现的常见水分子组。当水分子被包括在交叉对接模拟中时，观察到准确性的统计学显著的总体增加。这些结果证实了在配体-蛋白质对接模拟中尽可能包括水分子的重要性。
The accuracy of ligand-protein docking may be affected by the presence of water molecules on the surface of the protein. Cross-docking simulations have been performed on a number of ligand-protein complexes for various proteins whose crystal structures contain water molecules in their binding sites. Only common sets of water molecules found in the binding site of the proteins were considered. A statistically significant overall increase in accuracy was observed when water molecules were included in cross-docking simulations. These results confirm the importance of including water molecules whenever possible in ligand-protein docking simulations.