PyWATER: a PyMOL plug-in to find conserved water molecules in proteins by clustering.

Abstract

Conserved water molecules play a crucial role in protein structure, stabilization of secondary structure, protein activity, flexibility and ligand binding. Clustering of water molecules in superimposed protein structures, obtained by X-ray crystallography at high resolution, is an established method to identify consensus water molecules in all known protein structures of the same family. PyWATER is an easy-to-use PyMOL plug-in and identifies conserved water molecules in the protein structure of interest. PyWATER can be installed via the user interface of PyMOL. No programming or command-line knowledge is required for its use. PyWATER and a tutorial are available at https://github.com/hiteshpatel379/PyWATER. PyMOL is available at http://www.pymol.org/ or http://sourceforge.net/projects/pymol/. stefan.guenther@pharmazie.uni-freiburg.de.