For Lig-01 (7JIV) (orange), the maximum residence times for cluster representatives show a very short residence time of 28 ns found for both C-01 and C-02 from a total simulation time of 600 ns. This could be due to the relatively low affinity of 6.4 ± 0.6 µM (table (1)) or indicate that the simulation was not long enough to achieve a stable pose, when starting from the apo-opened P-loop. When considering the total interaction energy for the ligand, C-05 showed the lowest interaction energy of -76 (kcal/mol).