Table 2.
Binding free energy components for the 2Z5Y_3a, 2Z5Y_HRM, 4M0E_3a, 4M0E_1YL, 4TPK_3e and 4TPK_3F9 calculated by MM-GBSA.
| Energies (kcal/mol) |
2Z5Y_3a | 2Z5Y_HRM | 4M0E_3a | 4M0E_1YL | 4TPK_3e | 4TPK_3F9 |
|---|---|---|---|---|---|---|
| ΔGbind | -47.39 ± 2.97 | -35.53 ± 1.26 | -61.79 ± 3.95 | -69.18 ± 4.46 | -42.18 ± 2.87 | -79.88 ± 5.14 |
| ΔGbindCoulomb | -81.88 ± 3.71 | 27.15 ± 5.89 | 25.22 ± 4.91 | -17.76 ± 1.34 | -7.08 ± 2.01 | -30.81 ± 5.16 |
| ΔGbindCovalent | -0.27 ± 0.48 | 0.17 ± 0.19 | 1.66 ± 1.18 | 0.70 ± 0.36 | 0.79 ± 0.73 | 2.38 ± 0.75 |
| ΔGbindHbond | -1.02 ± 0.12 | -0.11 ± 0.17 | -0.67 ± 0.14 | -1.05 ± 0.16 | -0.75 ± 0.25 | -0.43 ± 0.10 |
| ΔGbindLipo | -22.39 ± 0.80 | -10.69 ± 0.59 | -28.18 ± 0.88 | -21.28 ± 0.92 | -13.93 ± 0.99 | -31.08 ± 1.47 |
| ΔGbindPacking | -5.40 ± 0.52 | -0.08 ± 0.09 | -3.85 ± 0.56 | -6.63 ± 0.80 | -0.05 ± 0.05 | -4.79 ± 0.50 |
| ΔGbindSolvGB | 121.29 ± 4.55 | -20.44 ± 4.89 | -5.96 ± 6.69 | 22.65 ± 1.38 | 21.61 ± 1.34 | 47.24 ± 4.74 |
| ΔGbindVdW | -57.72 ± 1.41 | -31.53 ± 0.95 | -50.03 ± 2.60 | -45.80 ± 1.84 | -42.78 ± 2.23 | -62.40 ± 2.29 |