Table 3. The results of SAPT calculations (energy unit: kcal/mol).

	Ligand 1	Ligand 2	Ligand 3	Ligand 4
Arg-1208	−6.73	0.64	−7.08	−4.41
Electrostatics	−8.09	0.43	−8.20	−6.39
Exchange	9.12	6.02	8.52	9.55
Induction	−3.12	−1.80	−2.93	−2.84
Dispersion	−4.64	−4.02	−4.47	−4.74
Tyr-1230	−10.61	−11.22	−9.64	−9.56
Electrostatics	−4.90	−5.08	−3.80	−3.57
Exchange	7.87	6.35	7.60	8.11
Induction	−0.94	−0.91	−0.96	−0.95
Dispersion	−12.65	−11.59	−12.47	−13.15
Met-1211	−6.65	−7.06	−7.16	−6.29
Electrostatics	−4.94	−6.38	−6.88	−4.98
Exchange	11.93	13.68	14.28	12.43
Induction	−1.34	−1.40	−1.58	−1.42
Dispersion	−12.19	−12.97	−12.99	−12.32
Asp-1222	−9.49	−8.44	−8.54	−8.85
Electrostatics	−11.84	−10.23	−10.79	−11.36
Exchange	10.37	8.71	10.17	10.28
Induction	−3.65	−3.05	−3.69	−3.50
Dispersion	−4.37	−3.88	−4.24	−4.26
Total SAPT energy	−33.48	−26.08	−32.42	−29.11