Table 1. Details of the systems subjected to MD simulations.

System	Structure	Inhibitor	DFG-Loop	αC-helix	G-loop
I	2W1C	LOC	DFG-in (DI)	αC-helix in (CI)	Extended (GE)
II	3E5A	VX6	DFG-in (DI)	αC-helix in (CI)	Folded (GF)
III	3DJ6	AK6	DFG-in (DI)	αC-helix out (CO)	Folded (GF)
IV	3UNZ	OBZ	DFG-out up (DOU)	αC-helix out (CO)	Extended (GE)
V	Apo	-	DFG-in (DI)	αC-helix in (CI)	Extended (GE)
VI	Apo	-	DFG-out up (DOU)	αC-helix out (CO)	Extended (GE)