Figure 7. Flexible receptor consensus binding modes for adenosine receptor PAMs compared to rigid receptor docking results.

This figure show the flexible receptor poses in magenta that correspond to Figure 6 along with their induced fit protein-ligand interactions. Poses shown in cyan are superimposed consensus binding modes from rigid receptor docking. The heavy atom RMSD between the two ligand poses is shown for each structure. Black arrows are shown to visualize how the rigid receptor pharmacophore groups may undergo minor rotations towards the flexible receptor results to highlight similarities and differences in the predicted poses. For example, for (A) and (D), only one of the three pharmacophore groups was not in the same orientation for both the rigid and flexible docking result. Supplementary Figure 4. shows the rigid receptor docking poses on the rigid receptor surface, exactly as they were submitted in the original draft of the manuscript.