Figure 9.

Examples of hydration sites derived from MD simulations of apo and holo crystal structures for two proteins. (A) Hydration sites derived for heat shock protein 90-alpha and (B) protein-tyrosine phosphatase 1B. The protein structures of the apo and holo structures are depicted as gray cartoons, and the regions undergoing major conformational changes are colored red. Hydration sites that were present in simulations of both apo and holo structures are shown as red spheres. Hydration sites that were unique for the apo and holo structures are represented as green and blue spheres, respectively.