Table 2: Best docking pose energy for ligand PyT3 with AutoDock.

Pose fitnees Binding energy
Kcal/mol
Intermol energy Inhibition constant
μM
Interacting residues of amino acids
1 -5.7 -6.29 66.68 LEU503,GLY505, CYS502, LEU501, GLU500, ALA452
VAL436
2 -5.69 -6.28 68.02
3 -5.65 -6.24 72.45
4 -5.62 -6.22 75.42
5 -5.6 -6.2 78.35
6 -5.15 -5.74 168.94
7 -5.06 -5.66 193.97
8 -5 -5.6 214.69
9 -4.83 -5.43 287.10
10 -4.32 -4.92 676.75