HomolWat: a web server tool to incorporate 'homologous' water molecules into GPCR structures

Eduardo Mayol, Adrián García-Recio, Johanna K S Tiemann, Peter W Hildebrand, Ramon Guixà-González, Mireia Olivella, Arnau Cordomí
2020 Nucleic Acids Research  
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
more » ... R 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.
doi:10.1093/nar/gkaa440 pmid:32484557 fatcat:qlpjmuru45c3jlyk3kjkten43e