Simple docking using Glide and its docking score function was successful in generating the correct binding pose (RMSD < 2 Å) of both 7JIV and 7JRN in the holo-closed P-loop conformations. However, simple docking as well as induced-fit docking failed to predict the correct binding pose for the five ligands in both holo-closed and apoopened P-loop conformations (RMSD > 2 Å) (Figure ).