Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations

Table 3 Comparison of the number of different amino acid residues making HHB and NNB contacts with the ligands in at least one of the FFR models’ snapshots during the docking simulations

Model	Ligand	Best FEB (HHB)	Best FEB (NNB)	Residues sum (HHB+NNB)	Best Pose (HHB)	Best Pose (NNB)	Residues sum (HHB+NNB)
WT	ETH	52	74	80	38	54	62
	TCL	25	46	46	12	24	24
	PIF	23	35	35	22	32	34
I16T	ETH	34	47	49	23	37	37
	TCL	19	34	34	9	24	24
	PIF	23	28	28	17	22	22
I21V	ETH	31	52	56	21	37	37
	TCL	18	40	40	11	24	25
	PIF	22	20	22	21	22	24
1ENY	ETH	2	4	5	1	3	4
	TCL	0	1	1	0	2	2
	PIF	2	2	2	0	2	2

The total number of receptor residues that made HHB and NNB contacts with the ligands and the union of these residues (HHB+NNB) for the Best FEB (column 5) and for the reference or Best Pose (column 8).

ISSN: 1471-2164