Table 4.

Feature overlap for the T²F model derived from the empty CDK2 cavity (empty 1AQ1).

Type	Dist **	Freq ***	1AQ1	1DI8	1FIN	1E1V	1E1X	1FVV
#match *	-	-	4/7	2/4	2/2	2/3	2/3	3/8
rmsd ****			0.94	1.59	0.50	0.69	0.96	1.18
HBD	0.56	4	X		X	X	X
HBA	0.45	6	X	X	X	X	X	X
HBD	1.00	1	X
PI	1.17	1	X
H	1.39	2	X (2.1 Å)	X				2 * X
H			X (2.7 Å)	Slightly shifted front pocket H feature
H	Surrounding of Leu134 and Ala144
H	Not detected in SB models
HBA	HBA towards back pocket water channel (ASP 145, backbone NH)

* Match: Number of matches between T²F and SB pharmacophore features in relation to number of SB pharmacophores features in the respective SB model. ** dist: Minimum distance (in Å) of the respective matching features from the different SB models. *** freq: Number of protein structures that exhibit this T²F -SB feature match. Notes in light grey are comments referring to features close to a match but more distant than 2 Å. **** RMSD describes the root-mean-square deviation (RMSD) in Å of the matching T²F and structure-based (SB) features.