Table 2. Free Energy Decomposition of the Dasatinib/SIK2 Complexes at the Level of the Contributions of Individual Residuesa.
| residues | SIK2-I | SIK2-II | SIK2-III | SIK2-IV |
|---|---|---|---|---|
| L26 | –2.75 | –2.38 | –2.37 | –2.37 |
| V34 | –1.74 | –1.49 | –1.48 | –1.57 |
| A47 | –1.06 | –1.08 | –1.13 | –1.07 |
| I48 | –0.69 | –0.66 | –0.65 | –0.67 |
| K49 | –1.84 | –0.63 | –0.53 | –0.63 |
| M71 | –0.49 | –0.43 | –0.59 | –0.64 |
| I80 | –1.33 | –1.18 | –1.18 | –0.80 |
| L94 | –0.65 | –0.67 | –0.71 | –0.60 |
| V95 | –0.74 | –0.73 | –0.58 | –0.86 |
| T96 | –2.20 | –2.44 | –2.10 | –2.78 |
| E97 | –0.73 | –0.86 | –0.84 | –0.77 |
| Y98 | –1.57 | –1.68 | –1.78 | –1.64 |
| A99 | –2.14 | –2.37 | –2.01 | –2.43 |
| N101 | –0.66 | –0.84 | –0.75 | –0.83 |
| G102 | –1.44 | –1.45 | –1.52 | –1.39 |
| E103 | –0.29 | 0.35 | 0.28 | 0.13 |
| D106 | 0.19 | 0.27 | 0.25 | 0.24 |
| L149 | –1.86 | –1.71 | –1.84 | –1.79 |
| D160 | 0.79 | 0.60 | –0.25 | –0.05 |
| S169 | –1.02 | 0.02 | 0.02 | 0.00 |
a
Energy values are presented in kcal/mol.