Table 4.
Binding free energy (kcal/mol) of the simulated complexes calculated by the MM-GBSA method.
| System | ΔEvdw | ΔEele | ΔGpol | ΔGnonpol | ΔGbinding | ΔΔG* |
|---|---|---|---|---|---|---|
| wt-atv | -28.35 | -5.35 | 16.40 | -2.75 | -20.05 | 1.74 |
| dlt-atv | -26.79 | -3.75 | 15.02 | -2.75 | -15.88 | 5.91 |
| pls-atv | -23.27 | -3.29 | 11.12 | -2.67 | -16.92 | 4.87 |
| lmb-atv | -26.88 | -5.93 | 17.95 | -2.73 | -17.58 | 4.21 |
| wt-prz | -27.75 | -5.17 | 17.87 | -2.76 | -17.81 | 3.98 |
| dlt-prz | -30.24 | -4.14 | 17.52 | -3.38 | -19.52 | 2.27 |
| pls-prz | -21.10 | -3.96 | 13.16 | -2.41 | -12.16 | 9.63 |
| lmb-prz | -6.76 | -2.82 | 2.84 | -0.73 | -7.47 | 14.32 |
| wt-k22 | -26.81 | -0.40 | 14.82 | -2.57 | -14.95 | 6.84 |
| dlt-k22* | -40.28 | -1.69 | 23.57 | -3.39 | -21.79 | 0.00 |
| pls-k22 | -22.28 | -3.13 | 10.15 | -1.48 | -16.75 | 5.04 |
| lmb-k22 | -36.88 | -10.06 | 31.18 | -3.94 | -19.69 | 2.10 |
*ΔΔG is defined as the change of binding free energy using dlt-k22 as a reference.