Mayol E, Garcia-Recio A, Tiemann JKS, Hildebrand PW, Guixa-Gonzalez R, Olivella M, Cordomi A.
Nucleic Acids Res 2020 Jul; 48: W54.
nternal 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.
PubMed: 32484557. Doi: 10.1093/nar/gkaa440. OPEN Free PMC