Table 1. Docking results for the compounds docked in VarTMPK and their K_i values, obtained by Caillat et al. (2008), with VacTMPK.

Compound	Residue	Dist. (Å)	Energy (kcal mol−1)	Intermolecular energy (kcal mol−1)	H-bond energy (kcal mol−1)	a K i
BrdU	Asp13	3.15	−2.25	−127.16	−10.49	7 μM
	Arg41	3.10	−1.71
	Arg72	2.87	−2.50
		3.09	−2.09
	Tyr144	3.21	−1.94
	H2O	3.09	−2.50
		3.26	−1.70
CldU	Asp13	3.04	−2.50	−129.63	−8.11	15 μM
	Arg41	2.74	−1.55
	Arg72	2.60	−2.34
		2.95	−1.69
	Gly98	3.35	−.02
IdU	Asp13	3.16	−2.18	−125.97	−10.43	23 μM
	Arg41	3.10	−1.75
	Arg72	2.79	−2.50
		2.99	−2.05
	Tyr144	3.21	−1.94
	H2O	3.10	−2.50
		3.26	−1.68
dT	Asp13	3.32	−1.41	−123.49	−9.18	25 μM
	Arg41	3.10	−1.59
	Arg72	2.82	−1.97
		2.63	−2.44
	Tyr101	3.47	−.62
	Tyr144	3.37	−1.14
	H2O	3.07	−2.50
		3.39	−1.04
		3.19	−2.04
BvdU	Arg72	2.60	−1.99	−119.06	−4.11	.5 mM
		2.60	−2.01
	Tyr94	3.57	−.11
	H2O	2.61	−2.50
		3.10	−2.50
FdU	Asp13	3.11	−2.45	−116.32	−9.49	.7 mM
	Arg41	2.74	−1.57
	Arg72	3.10	−2.09
		2.94	−2.47
	Tyr101	3.42	−.90
	H2O	3.54	−.31
dU	Asp13	3.10	−2.49	−105.17	−11.20	1.0 mM
	Arg41	3.10	−1.15
	Arg72	3.09	−2.32
		3.00	−2.50
	Tyr101	3.45	−.77
	Tyr144	3.20	−1.98
	H2O	3.31	−1.43
		3.41	−.95
		2.86	−2.50

^aExperimental data.²⁷