WaterScore:: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes
WaterScore:: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes
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DOI：
10.1007/s00894-003-0129-x
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发表时间：
2003-06-01
影响因子：
2.2
通讯作者：
Dean, PM
中科院分区：
文献类型：
--
作者：
García-Sosa, AT;Mancera, RL;Dean, PM
我们进行了多元Logistic回归分析，以建立自由蛋白质晶体结构中结合部位的水分子的结构性质与观察到配体络合形式晶体结构中同一位置的水分子的可能性之间的统计关联。在得到的最佳回归函数中，温度B因子、溶剂-接触表面积、总氢键能和蛋白质-水接触数可以区分结合水分子和可置换水分子。这些函数可用于识别基于结构的药物设计和配体对接算法中应该包括的结合水分子。
We have performed a multivariate logistic regression analysis to establish a statistical correlation between the structural properties of water molecules in the binding site of a free protein crystal structure, with the probability of observing the water molecules in the same location in the crystal structure of the ligand-complexed form. The temperature B-factor, the solvent-contact surface area, the total hydrogen bond energy and the number of protein-water contacts were found to discriminate between bound and displaceable water molecules in the best regression functions obtained. These functions may be used to identify those bound water molecules that should be included in structure-based drug design and ligand docking algorithms.