Dynamics Of Conserved Waters In Human HSP 90: Implications For Drug Design

Water is known to be a potential mediator between a drug and its receptor but to what extent must it be considered to be essentially part of the active site and should a putative drug try to expel it.


Here we probe the dynamic behaviour of several water molecules that are predicted to persist in the active site of a potential anti-cancer site.


We find that they are not easily replaced and so further attempts to design drugs against this target must consider the plus-water surface.


Journal of the Royal Society Interface


Journal of the Royal Society Interface is the Society's cross-disciplinary publication promoting research at the interface between the physical and life sciences. It offers rapidity, visibility and high-quality peer review and is ranked fifth in JCR's multidisciplinary category. The journal also incorporates Interface Focus, a peer-reviewed, themed supplement, each issue of which concentrates on a specific cross-disciplinary subject.


Journal of the Royal Society Interface