Table 1. Binding free energies of wild-type and mutant A-FABP to inhibitors calculated by the SIE method^a.

Energyb	8CA-wild	8CA-mutant	F8A-wild	F8A-mutant	I4A-wild	I4A-mutant
ΔEvdw	−33.35±0.19	−32.59±0.16	−33.29±0.12	−32.74±0.21	−41.61±0.22	−40.33±0.18
ΔEc	−57.40±0.24	−20.84±0.21	−52.04±0.24	−21.34±0.43	−59.51±0.23	−28.08±0.28
γ·ΔMSA	−7.55±0.22	−7.29±0.15	−7.89±0.02	−7.74±0.05	−8.79±0.02	−8.05±0.04
ΔGR	43.81±0.03	24.93±0.02	40.84±0.22	22.45±0.22	45.88±0.17	27.44±0.18
ΔGbind	−8.63±0.04	−6.59±0.02	−8.42±0.02	−6.97±0.04	−9.58±0.03	−7.90±0.03
ΔGexp	−8.52		−8.46		−8.69
ΔΔGbind	2.04		1.45		2.18

^aAll energies are in kcal·mol⁻¹,

^bΔEnergy = Energy^complex–Energy^A-FABP–Energy^inhibitor,

ΔG^exp were derived from the experimental values in Ref (Barf et al. 2009) using the equation ΔG≈–RTlnIC50,

ΔΔG_bind = ΔG^mutant–ΔG^complex.