Our analysis of binding hot spots, detected by the FTMap solvent mapping program, reveals that the hot spot residues frequently interact with water molecules. We investigate the relationship between binding hot spots, crystallographic water positions, and ligand binding. In particular, crystalographic  water can serve as a probe molecule with both hydrogen bond donor and acceptor properties, and is a good predictor of potential polar interactions.

Assessment of binding hot spots using crystallographic water positions

248th National Meeting (2014)

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