Table 2. Binding energy decomposition per residue for WT and R248Q p53-DNA complexes at 300, 305 and 310 K.
| Residue | BEWT-BEWT300K (kcal/mol) | BERQ-BEWT300K (kcal/mol) | ||||
| Temperature (K) | Temperature (K) | |||||
| 300 | 305 | 310 | 300 | 305 | 310 | |
| 119 | 0 | −3 | −5 | −5 | −1 | −4 |
| 120 | 0 | 1 | −4 | −3 | 2 | −1 |
| 122 | 0 | 1 | 0 | 2 | 1 | 2 |
| 174 | 0 | 0 | 1 | 0 | 0 | 1 |
| 180 | 0 | −1 | −1 | 0 | 0 | −1 |
| 184 | 0 | 0 | −1 | 0 | −1 | −1 |
| 239 | 0 | 2 | 3 | 0 | −1 | 2 |
| 240 | 0 | 0 | 0 | 0 | 0 | 1 |
| 241 | 0 | 0 | 0 | 1 | 1 | 2 |
| 243 | 0 | 0 | 0 | −2 | −1 | 0 |
| 248 | 0 | 1 | −2 | 8 | 9 | 8 |
| 273 | 0 | 0 | 0 | 1 | 3 | 1 |
| 275 | 0 | 0 | −1 | −2 | −1 | 0 |
| 276 | 0 | −1 | −2 | −1 | −2 | −1 |
| 277 | 0 | −2 | −1 | −2 | −1 | −2 |
| ZN+2 | 0 | 0 | 0 | −1 | −1 | 0 |
| DNA300 | 0 | 0 | 0 | 1 | 0 | 0 |
| DNA301 | 0 | −1 | 0 | 0 | 1 | 0 |
| DNA302 | 0 | 2 | 2 | 1 | 3 | 3 |
| DNA303 | 0 | 2 | 0 | 0 | −1 | 2 |
| DNA304 | 0 | 0 | −3 | −2 | −2 | −2 |
| DNA315 | 0 | −1 | −1 | −1 | −1 | −2 |
| DNA306 | 0 | −1 | 1 | 0 | 0 | −1 |
| DNA317 | 0 | −1 | −3 | 2 | 1 | 2 |
| DNA318 | 0 | 2 | 3 | 3 | 2 | 3 |
| DNA319 | 0 | 0 | 0 | 0 | 1 | 0 |
| DNA320 | 0 | −2 | 0 | −2 | −1 | −2 |
| DNA324 | 0 | 1 | 1 | 3 | 2 | 2 |
| DNA325 | 0 | 2 | 1 | 2 | 1 | 1 |
| DNA326 | 0 | 1 | 0 | 0 | 0 | 1 |
Binding energies are given relative to the energy of the DNA−bound WT p53 complex at 300 K. Residues 119, 120, 248 and 277 from p53 contributed the most to temperature-induced changes in binding energy. At least eight DNA residues involved in close contacts with the protein contributed significantly to binding.