Screening Outside the Catalytic Site: Inhibition of Macromolecular Interactions Through Structure-Based Virtual Ligand Screening Experiments

Fig. (2) Five cavities detected by PocketPicker [37] on MDM2. The predicted deepest and largest pocket (blue arrow) is indeed the key binding site for p53 and small molecules impeding p53 binding. Red spheres represent regions that are more buried in the protein interior as opposed to blue spheres, that become fully solvent exposed when the color shift to navy blue