Internal water molecules play an essential role in the structure and function of membrane proteins including G protein-coupled receptors (GPCRs). However, technical limitations severely influence the number and certainty of observed water molecules in 3D structures. This may compromise the accuracy of further structural studies such as docking calculations or molecular dynamics simulations. Here we present HomolWat, a web application for incorporating water molecules into GPCR structures by using template-based modelling of homologous water molecules obtained from high-resolution structures. While there are various tools available to predict the positions of internal waters using energy-based methods, the approach of borrowing lacking water molecules from homologous GPCR structures makes HomolWat unique. The tool can incorporate water molecules into a protein structure in about a minute with around 85% of water recovery. The web server is freely available at http://lmc.uab.es/homolwat.

中文翻译：

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HomolWat：一种网络服务器工具，可将“同源”水分子合并到 GPCR 结构中。


内部水分子在膜蛋白（包括 G 蛋白偶联受体 (GPCR)）的结构和功能中发挥着重要作用。然而，技术限制严重影响了 3D 结构中观察到的水分子的数量和确定性。这可能会影响进一步结构研究的准确性，例如对接计算或分子动力学模拟。在这里，我们介绍 HomolWat，这是一个网络应用程序，通过使用从高分辨率结构获得的同源水分子的基于模板的建模，将水分子纳入 GPCR 结构中。虽然有多种工具可以使用基于能量的方法来预测内部水域的位置，但从同源 GPCR 结构中借用缺乏的水分子的方法使 HomolWat 独一无二。该工具可以在大约一分钟内将水分子整合到蛋白质结构中，水回收率约为 85%。 Web 服务器可在 http://lmc.uab.es/homolwat 上免费获取。