Table 3. MM-PBSA Free Energy Components for each models.
| Model 1 | Model 2 | Model 3 | Model 4 | Model 5 | Model 6 | Model 7 | Model 8 | |
|---|---|---|---|---|---|---|---|---|
| receptor | apo-YhdE | apo-YhdE | YhdE | YhdE | YhdE-dTTP | YhdE-dimer | YhdE-dTTP | YhdE-dimer |
| ligand | apo-YhdE | apo-YhdE | dTTP | dTTP | apo-YhdE | dTTP | apo-YhdE | dTTP |
| ΔEele | -255.58 | -226.38 | -208.65 | -280.69 | -206.98 | -177.11 | -57.64 | -99.92 |
| ΔEvdw | -108.11 | -95.37 | -36.20 | -30.60 | -97.05 | -34.64 | -98.85 | -36.52 |
| ΔEpb | 286.10 | 250.26 | 235.72 | 264.86 | 242.58 | 152.70 | 91.17 | 84.51 |
| ΔEgb | 325.17 | 293.64 | 226.12 | 283.27 | 271.59 | 175.25 | 121.39 | 97.54 |
| ΔEnp | -74.68 | -69.72 | -28.02 | -24.94 | -70.66 | -28.93 | -72.50 | -29.61 |
| ΔGgas | -363.69 | -321.76 | -244.26 | -311.29 | -304.03 | -211.76 | -157.49 | -136.44 |
| ΔGsolv | 211.47 | 180.54 | 207.69 | 239.92 | 171.92 | 123.77 | 18.66 | 54.90 |
| ΔTS | -60.30 | -60.14 | -44.21 | -37.10 | -60.09 | -37.68 | -60.54 | -38.07 |
| ΔGbinding | -152.27 | -141.21 | -36.57 | -71.36 | -132.11 | -87.99 | -138.83 | -81.54 |
All values are in kcal/mol.