Fig. 2: Network of water molecules in binding sites.
From: Instantaneous generation of protein hydration properties from static structures
Example of crystallographic water molecules in the binding site of the apo structure of HSP90 (PDB (Protein Data Bank)-id: 1uyl). As water molecules in the binding site are stabilized by hydrogen-bond interactions to nearby water molecules, models that rely purely on protein–water interactions fail to represent the thermodynamic state and therefore to predict position, enthalpy and entropy of water molecules.
