Conformational changes of the proteins in our dataset.

<p>Left panels show the starting open conformer (blue) that is aligned on the holo structure (grey) with the bound ligand in magenta sticks (cartoon in CAM). For all cases except CAM, the generated conformers that are later used in docking are shown in the right panels aligned on open (transparent blue) and closed (transparent red) structures. For CAM, green conformer is the conformer that has minimum RMSD to the holo structure, generated from CAM simulation. This conformer is used in peptide docking, and the resulting docked structure is taken as the starting point for CAM-pep simulation.