Table III.
Key residues of the cdk2 for the docking of TAALS
| Top 10 Residues (inactive state) | Total (kcal/mol) | H-Bond (kcal/mol) | Vdw (kcal/mol) | Solvation (kcal/mol) | Electrostatic (kcal/mol) | ||
|---|---|---|---|---|---|---|---|
| 1 | 180 | TYR | −1.783 | −0.883 | −0.823 | −0.187 | 0.110 |
| 2 | 208 | GLU | −1.710 | −0.489 | −0.221 | −0.069 | −0.931 |
| 3 | 235 | ASP | −1.655 | −0.579 | −0.212 | −0.115 | −0.749 |
| 4 | 178 | LYS | −1.574 | −0.583 | −0.719 | −0.243 | −0.029 |
| 5 | 174 | LEU | −1.081 | −0.519 | −0.199 | −0.066 | −0.297 |
| 6 | 126 | ARG | −1.023 | −0.370 | −0.360 | −0.135 | −0.159 |
| 7 | 154 | VAL | −1.002 | −0.671 | −0.144 | −0.051 | −0.135 |
| 8 | 173 | ILE | −0.706 | −0.245 | −0.301 | −0.108 | −0.053 |
| 9 | 176 | GLY | −0.600 | −0.175 | −0.293 | −0.077 | −0.055 |
| 10 | 150 | ARG | −0.479 | −0.152 | −0.212 | −0.066 | −0.048 |
| Top 10 Residues (active state) | Total (kcal/mol) | H-Bond (kcal/mol) | Vdw (kcal/mol) | Solvation (kcal/mol) | Electrostatic (kcal/mol) | ||
|---|---|---|---|---|---|---|---|
| 1 | 179 | TYR | −2.080 | −0.706 | −1.083 | −0.275 | −0.015 |
| 2 | 227 | TRP | −1.240 | −0.951 | −0.373 | −0.124 | 0.209 |
| 3 | 228 | PRO | −1.041 | −0.596 | −0.100 | −0.033 | −0.313 |
| 4 | 155 | PRO | −0.896 | −0.270 | −0.346 | −0.082 | −0.198 |
| 5 | 178 | LYS | −0.882 | −0.408 | −0.295 | −0.103 | −0.076 |
| 6 | 180 | TYR | −0.840 | −0.312 | −0.402 | −0.115 | −0.011 |
| 7 | 156 | VAL | −0.815 | −0.490 | −0.169 | −0.049 | −0.107 |
| 8 | 271 | PRO | −0.752 | −0.104 | −0.515 | −0.145 | 0.012 |
| 9 | 233 | MET | −0.692 | −0.212 | −0.383 | −0.116 | 0.019 |
| 10 | 177 | CYS | −0.671 | −0.108 | −0.362 | −0.126 | −0.076 |
The energy breakdown analysis for TAALS and cdk2 complex was performed and the interface binding mode was chosen for analysis. The contribution of each residue in cdk2 for the binding (including van der Walls, hydrogen bond, salvation, and electrostatic terms, using the same energy function in the AutoDock program) is listed. The total intermolecular energy is the sum of four different types of interactions representing H-bond interaction, van der Waals interaction, salvation interaction and electrostatic interaction. Only the top 10 residues of cdk2 that contribute the most to total energy are included here.