Table 5.
List of observed average and standard deviations of all energetic components including the binding enery taken from MM-PBSA analysis.
| Complex mutants | Binding energy (KJ/mol) | SASA energy (KJ/mol) | Polar solvation energy (KJ/mol) | Electrostatic energy (KJ/mol) | Van der Waal energy (KJ/mol) |
|---|---|---|---|---|---|
| WT | − 30.277 ± 0.872 | − 20.402 ± 0.067 | 284.696 ± 1.792 | − 122.084 ± 1.418 | − 172.386 ± 0.840 |
| A155I | − 51.927 ± 0.942 | − 23.865 ± 0.059 | 319.305 ± 1.326 | − 141.354 ± 1.028 | − 206.059 ± 0.733 |
| G157I | − 38.818 ± 0.713 | − 22.448 ± 0.055 | 259.796 ± 1.170 | − 81.712 ± 0.846 | − 194.423 ± 0.625 |
| L217I | − 34.943 ± 37.198 | − 22.269 ± 1.009 | 451.645 ± 64.355 | − 290.472 ± 48.945 | − 173.847 ± 16.793 |
| P235A | − 43.273 ± 1.257 | − 16.117 ± 0.095 | 176.615 ± 2.038 | − 76.902 ± 1.070 | − 126.847 ± 0.854 |
| V262I | − 46.437 ± 0.840 | − 24.238 ± 0.060 | 356.078 ± 1.661 | − 163.231 ± 1.071 | − 215.100 ± 0.802 |
| I293A | − 59.176 ± 40.252 | − 23.316 ± 1.252 | 317.898 ± 60.344 | − 141.591 ± 39.791 | − 212.166 ± 16.943 |
| I293L | − 85.630 ± 1.021 | − 28.427 ± 0.044 | 396.286 ± 1.169 | − 184.472 ± 0.643 | − 269.063 ± 0.699 |