Table 1. Binding free energies of wild-type and mutant A-FABP to inhibitors calculated by the SIE methoda.
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 |
All energies are in kcal·mol−1,
ΔEnergy = Energycomplex–EnergyA-FABP–Energyinhibitor,
ΔGexp were derived from the experimental values in Ref (Barf et al. 2009) using the equation ΔG≈–RTlnIC50,
ΔΔGbind = ΔGmutant–ΔGcomplex.