Three-dimensional distribution function theory for the prediction of protein-ligand binding sites and affinities: application to the binding of noble gases to hen egg-white lysozyme in aqueous solution.
Three-dimensional distribution function theory for the prediction of protein-ligand binding sites and affinities: application to the binding of noble gases to hen egg-white lysozyme in aqueous solution.
复制标题
DOI：
10.1021/jp074865b
复制
发表时间：
2007-09
期刊：
影响因子：
--
通讯作者：
T. Imai;R. Hiraoka;T. Seto;A. Kovalenko;F. Hirata
中科院分区：
文献类型：
--
作者：
T. Imai;R. Hiraoka;T. Seto;A. Kovalenko;F. Hirata
将分子液体的三维分布函数理论应用于溶菌酶在水和惰性气体混合物中的研究。结果表明，该理论具有预测蛋白质-配体结合位点和亲和力的能力。首先，它表明，该理论成功地再现了由X射线晶体学发现的氙的结合位点。然后，证明了该理论预测惰性气体尺寸选择性的能力。通过理论分析阐明了水对选择性的影响。最后，它表明，剂量-反应曲线，这是在实验中用于检查结合亲和力，是实现的理论。
The three-dimensional distribution function theory of molecular liquids is applied to lysozyme in mixtures of water and noble gases. The results indicate that the theory has the capability of predicting the protein-ligand binding sites and affinities. First, it is shown that the theory successfully reproduces the binding sites of xenon found by X-ray crystallography. Then, the ability of the theory to predict the size selectivity of noble gases is demonstrated. The effect of water on the selectivity is clarified by a theoretical analysis. Finally, it is demonstrated that the dose-response curve, which is employed in experiments for examining the binding affinity, is realized by the theory.