How about WONKA and OOMMPPAA: analysis of protein–ligand interaction data to direct structure-based drug design? Ben
On 7 Jun 2017, at 07:59, Eleanor Dodson <[email protected]> wrote: Many years ago I wrote code to label waters with a code related to the residue/atom they were Hbonded to , so then you could check whether all OH TYR 227 in each chain had an associated water.. But it used non-standard water naming .. Easiest way is to line up molecule pairs or chain pairs in COOT and see if there are equivalent waters. Eleanor On 7 June 2017 at 00:30, gerardo andres <[email protected] <mailto:[email protected]>> wrote: Hi everyone, does anyone know any strategy or program (besides pywater) to identify conserved waters in a protein? Thanks, Gerardo Dr Ben Bax York Structural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD [email protected]
