Table 2.

Docking results for the prototypes inside the active sites of VarTMPK and HssTMPK.

Prototype	Einteraction (kcal.mol−1)		Ecofactor (kcal.mol−1)		H-bond energy (kcal.mol−1)		H-bond interactions				ΔEinteractiona (kcal.mol−1)
	VarTMPK	HssTMPK	VarTMPK	HssTMPK	VarTMPK	HssTMPK	VarTMPK		HssTMPK
1	−151.60	−124.33	−1.03	−2.07	−13.57	−10.44	Arg41 Arg72 Tyr144	Lys14 Glu142 H2O	Arg45 Arg97	Arg76 H2O	27.27
2	−152.53	−116.43	−2.24	−2.86	−12.76	−11.34	Arg41 Tyr144 Arg72	Glu145 Asp13	Arg76 Ser101 Arg97	Asp15 H2O	36.10
3	−123.68	−62.92	−5.60	−0.08	−8.90	−5.51	Asp13 Lys14 Arg72	Tyr94 H2O	Pro43 Arg16 H2O		60.76
4	−133.18	−101.31	−4.63	−3.42	−8.90	−5.51	Asp13 Lys14 Arg41	Arg72 Ser97 H2O	Arg76 Ser101	Arg97 H2O	31.87
5	−132.57	−110.51	−2.67	−4.97	−9.74	−11.15	Asp13 Lys14 Arg72	Tyr144 H2O	Asp15 Arg97	Arg76 H2O	22.06
6	−106.83	−126.01	−3.39	−1.87	−10.15	−16.26	Arg72 Asp92 Asn37	Phe38 H2O	Arg76 Glu152 Asp15	Arg97 H2O	−19.18
7	−120.45	−116.91	−0.71	−0.25	−16.18	−10.96	Lys14 Arg72 Glu142	Arg97 H2O	Arg76 Arg45 H2O		3.54
8	−118.20	−102.38	−5.26	−2.28	−12.25	−11.16	Arg72 Phe38 Arg41	Lys17 Asp13 H2O	Arg76 Asp15	Arg97 H2O	15.82
9	−123.47	−92.84	−2.86	−2.07	−15.51	−15.24	Arg72 Phe38 Asp92	Lys17 Asp13	Arg76 Arg16 Asp15	Arg97 H2O	30.63
TDPb	−228.18	−195.60	−50.38	−18.13	−3.82	−13.97	Asp13 Lys17 Asn37	Arg41 Arg72 Arg93	Asp15 Arg45 Arg76	Arg97 H2O	–
Prototype Ab	−202.46	−187.77	−34.65	−40.72	−12.54	−12.94	Lys14 Lys17 Phe38	Asp92 Arg93 H2O	Arg16 Lys19 Phe42 Arg76	Arg97 Ser101 H2O	14.69
Prototype Bb	−222.55	−161.09	−38.43	−27.72	−18.71	−13.16	Asp13 Lys17 Thr18 Phe38	Arg72 Asp92 Tyr94H2O	Asp15 Arg16 Lys19 Pro43	Arg45 Arg76H2O	61.46

^a E_{interaction (VarTMPK)} – E_{interaction (HssTMPK)}.

^b Results from Guimarães et al., 2015.