Table 3.

MM/PBSA calculations of energy terms and binding energy governing the protein-ligand interactions.

	Energy terms (kJ/mol)
Ligand	Van der Waal	Electrostatics	Polar solvation	Non-polar solvation (SASA)	Binding energy (kJ/mol)
AMP	−0.001	−106.428	−1.855	0.051	−108.234
RAL	−0.002	0.175	−8.177	0.068	−7.936
ZTP	−15.851	−2012.207	721.787	−6.565	−1312.837
PLE	−43.228	−3.938	23.653	−6.002	−29.514