Table 4.

Energy decomposition of MM-PBSA-WSAS free energy for CP55940 binding to CB2 with C-2, an allosteric agonist existing. All energies are in kcal/mol. H* implies that the C-2 is considered as a part of the receptor.

Site	ΔEVDW	ΔEeel	ΔGpol	ΔGnonpo	TΔS	ΔGMM-PBSA
No Ligand	−53.69 ± 0.21	−18.76 ± 0.18	24.97 ± 0.27	−4.88 ± 0.01	−24.96 ± 0.07	−27.39 ± 0.23
B	−56.87 ± 0.21	−20.24 ± 0.65	25.14 ± 0.27	−4.96 ± 0.00	−25.47 ± 0.02	−31.47 ± 0.18
G	−58.05 ± 0.25	−9.74 ± 0.36	23.54 ± 0.19	−4.96 ± 0.01	−25.56 ± 0.09	−23.66 ± 0.50
H	−56.21 ± 0.27	−11.57 ± 0.40	21.30 ± 0.15	−4.91 ± 0.01	−25.31 ± 0.04	−26.09 ± 0.01
H*	−60.94 ± 0.34	−12.78 ± 0.38	20.00 ± 0.19	−4.88 ± 0.02	−26.55 ± 0.05	−32.04 ± 0.29
I	−57.95 ± 0.21	−18.73 ± 0.23	23.42 ± 0.11	−4.77 ± 0.01	−26.20 ± 0.03	−31.83 ± 0.15
J	−57.69 ± 0.13	−26.88 ± 0.50	24.26 ± 0.16	−4.80 ± 0.01	−26.81 ± 0.06	−38.29 ± 0.40

E_VDW: Van der Waals energy; E_eel: Electrostatic energy; G_pol: the polar part of solvation free energy; G_nonpol: the nonpolar part of solvation free energy; TΔS: the entropy contribution for ligand binding at temperature T; G_MM-PBSA: MM-PBSA free energy.