Table 1. Energetic analysis for S-1, R-1, S-2, and R-2 with FtFabI complexes as obtained by MM-GBSA.
| Energy (kcal mol-1) | S-1 | R-1 | S-2 | R-2 |
|---|---|---|---|---|
| AEvdw | -45.61 ± 0.02 a | -45.91 ± 0.02 | -47.95 ± 0.02 | -47.16 ± 0.02 |
| ΔEelec | -12.08 ± 0.02 | -8.92 ± 0.02 | -12.86 ± 0.02 | -9.95 ± 0.02 |
| ΔEMMb | -57.68 ± 0.02 | -54.84 ± 0.03 | -60.81 ± 0.03 | -57.11 ± 0.03 |
| ΔGnonpol | -5.40 ± 0.01 | -4.84 ± 0.01 | -5.38 ± 0.01 | -5.20 ± 0.01 |
| ΔGpol | 20.07 ± 0.01 | 18.03 ± 0.02 | 21.87 ± 0.02 | 19.05 ± 0.02 |
| ΔGsolvc | 14.68 ± 0.01 | 13.19 ± 0.02 | 16.48 ± 0.02 | 13.86 ± 0.02 |
| ΔH(MM+solv) | -43.01 ± 0.02 | -41.65 ± 0.02 | -44.32 ± 0.02 | -43.25 ± 0.02 |
| -TΔS | 5.91 | 6.83 | 7.89 | 8.37 |
| ΔGpredict | -37.10 ± 0.02 | -34.82 ± 0.02 | -36.43 ± 0.02 | -34.88 ± 0.02 |
| ΔΔGpredict | -2.28 ± 0.02 | -1.55 ± 0.02 | ||
| ΔGexpd | -10.25 | -8.00 | -10.11 | -7.14 |
| ΔΔGexp | -2.25 | -2.97 | ||
a
Values are average ± standard error of the mean.
b
ΔEMM = ΔEvdw + ΔEelec.
c
ΔGsolv = ΔGnonpol + ΔGpol.
d
ΔGexp is the experimental binding energy as calculated by ΔGexp = RT lnKi, where R is the ideal gas constant (1.9872 × 10-3 kcal K-1 mol-1) and T is 300 K.