Table 5.
Interatomic interaction of mutant residues and native TUFT1
| Amino acid change | ΔΔG DynaMut (kcal/mol) | ΔΔG ENCoM (kcal/mol) | ΔΔG mCSM (kcal/mol) | ΔΔG SDM (kcal/mol) | ΔΔG DUET (kcal/mol) | ΔΔSVibENCoM (kcal.mol−1.K−1) |
|---|---|---|---|---|---|---|
| E242A | − 0.319 (destabilizing) | − 0.116 (destabilizing) | − 0.634 (destabilizing) | − 0.410 (destabilizing) | − 0.464 (destabilizing) | 0.145 (increase of molecule flexibility) |
| R303W | − 0.283 (destabilizing) | − 0.099 (destabilizing) | − 0.047 (destabilizing) | 0.090 (stabilizing) | − 0.211 (destabilizing) | 0.124 (increase of molecule flexibility) |
| K182N | − 0.059 (destabilizing) | − 0.133 (destabilizing) | 0.046 (stabilizing) | − 0.800 (destabilizing) | 0.174 (stabilizing) | 0.166 (increase of molecule flexibility) |
| K123N | − 0.066 (destabilizing) | − 0.005 (destabilizing) | − 0.055 (destabilizing) | − 0.430 (destabilizing) | 0.153 (stabilizing) | 0.007 (increase of molecule flexibility) |
| R117W | 0.244 (stabilizing) | 0.102 (destabilizing) | − 0.342 (destabilizing) | 0.100 (stabilizing) | − 0.408 (destabilizing) | − 0.128 (decrease of molecule flexibility) |
| H289Q | 0.196 (stabilizing) | − 0.097 (destabilizing) | 0.726 (stabilizing) | 0.250 (stabilizing) | 0.869 (stabilizing) | 0.121 (increase of molecule flexibility) |
| R203W | − 0.223 (destabilizing) | − 0.028 (destabilizing) | − 0.423 (destabilizing) | − 0.430 (stabilizing) | − 0.365 (destabilizing) | 0.035 (increase of molecule flexibility) |
| Q107R | 0.187 (stabilizing) | − 0.056 (destabilizing) | − 0.099 (destabilizing) | 0.050 (stabilizing) | 0.251 (stabilizing) | 0.069 (increase of molecule flexibility) |