From Crystal Packing to Molecular Recognition: Prediction and Discovery of a Binding Site on the Surface of Polo‐Like Kinase 1

Picking the pocket: Crystal-packing interactions are present in every macromolecular structure solved with X-ray methods; however, they have not been extensively used to gain insight into molecular recognition. A novel approach is described to utilize these packing interactions for the discovery of a flexible binding site and ligands recognized by it (see picture).