Figure 6).

CDK2 backbone cartoon structures for the A) and C) active conformation (PDB ID: 3MY5, cyan cartoon) and B) and D) inactive conformation (PDB ID: 1PW2, blue cartoon) for two approximately orthogonal orientations of the protein. Included are the two orientations, a and b, of the allosteric modulator 2AN (from PDB ID 3PXF) along with the SILCS-Hotspots for the respective conformations (vdW spheres, colored based on mean LGFE score, red most favorable, blue least favorable). Protein structures were aligned prior to visualization as described in Table S1 of the supporting information.