Table 4. Insights obtained for the design of AK inhibitors.

S.		Inhibitor Class
No.	Feature	Type I	Type I1/2	Type II	Type III
1.	Binding	DFG-in,	DFG-in,	DFG-out,	DFG-out,
	Conformation	αC-helix in,	αC-helix in,	αC-helix out,	αC-helix out,
		A-loop in	A-loop in	A-loop out	A-loop out
2.	Binding Pocket	AP, SP	BP, AP, RP, PP	AP, RP, PP, HPII	PP, HPII
3.	Interacting Motifs	Hinge	Hinge,	Hinge,	DFG-loop,
			DFG-loop	DFG-loop,	A-loop,
				αC-helix,	G-loop
				A-loop,
				G-loop
4.	Interacting	GK+1, GK+2,	GK, GK+2,	GK+2, GK+3,	A, D, F, W, H, F
	Residues	GK+3, GK+4,	GK+3, GK+4, A,	GK+4, GK+6, K, E,
		GK+6	D	A, D, F, W, H, F
5.	Interactions	H-bond	H-bond	H-bond, cation-π,	H-bond, cation-π,
				π-π, CH-π	π-π, CH-π
6.	Hot-spots	2+3	1+2+6	2+3+4+5+6+7	5+6+7
7.	Pharmacophore	HD1, HA2, HD2,	HA1, HD1, HA2,	HD1, HA2, HD2, Ar1,	HD4, HA3, Ar2
	features	HD3, Ar1	HD2, Ar1, L, HD4,	L, HD4, HA3, Ar2
			HA3
8.	Set	B-C	A⋃B	B⋃C	C