Table 3. Relative binding free energies (kcal/mol) between wild and mutant ET_A/BMS-248360 and AT₁R/BMS-248360 complex.

ETA/BMS-248360 complex
	ΔGBinda	ΔGBind Coulombb	ΔGBind Covalentc	ΔGBind Hbondd	ΔGBind Lipoe	ΔGBind SolvGBf	ΔGBindvdWg
WT	−120.21	10.18	4.34	−0.97	−71.07	5.77	−66.08
N137A	−104.95	−2.20	14.72	−1.02	−66.10	23.18	−71.08
Q165A	−99.20	17.50	13.54	−0.64	−63.25	2.01	−66.18
AT1R/BMS-248360 complex
WT	−121.44	32.18	14.14	−1.19	−63.37	−16.00	−80.91
Y113A	−113.42	35.53	13.89	−0.78	−65.84	−17.76	−75.69
Q257A	−115.70	37.07	13.82	−0.85	−66.60	−18.05	−79.54
N294A	−120.89	28.40	13.77	−1.17	−67.39	−14.14	−78.04

WT, Wild Type.

^aMMGBSA free energy of binding

^bContribution to the MMGBSA free energy of binding from the Coulomb energy

^cContribution to the MMGBSA free energy of binding from covalent binding

^dContribution to the MMGBSA free energy of binding from hydrogen bonding

^eContribution to the MMGBSA free energy of binding from lipophillic binding

^fContribution to the MMGBSA free energy of binding from the van der Waals energy

^eContribution to the MMGBSA free energy of binding from the generalized Born electrostatic solvation energy.