Table 1. Binding Free Energies (in kcal/mol) of the Protein–Ligand Complexes at Different Sites Calculated Using the MM/GBSA Method.
| BT13 |
BT18 |
|||||
|---|---|---|---|---|---|---|
| energy term | region A | region B | region C | region A | region B | region C |
| ΔEH-bnd | –0.90 | –0.01 | –0.61 | –2.58 | –0.10 | –0.77 |
| ΔEcovalent-bnd | 2.49 | 6.87 | 3.43 | 6.57 | 4.85 | 10.35 |
| ΔEel | 9.81 | 27.74 | 28.07 | 20.34 | 23.41 | 28.56 |
| ΔEvdW | –30.15 | –34.45 | –45.43 | –28.89 | –37.35 | –53.70 |
| ΔEπ–π | –0.39 | –5.57 | –0.30 | –0.32 | –2.95 | –0.79 |
| ΔGpol | –5.63 | –14.93 | –13.41 | –11.64 | –11.41 | –13.56 |
| ΔGnp | –22.76 | –28.12 | –22.64 | –34.20 | –26.29 | –25.79 |
| ΔGbind | –47.53 | –48.47 | –50.89 | –50.73 | –49.84 | –55.70 |