Table 1 The binding free energy of the EGFR kinase/MIG-6_s1 complex and its components calculate using the MM-PBSA method
Contribution | EGFR kinase/MIG-6_s1 | EGFR kinase | MIG-6_s1 | Delta | ||||
|---|---|---|---|---|---|---|---|---|
Mean | σ | Mean | σ | Mean | σ | Mean | σ | |
Eele | -21099.37 | 5.29 | -19392.37 | 4.9 | -1576.62 | 1.48 | -130.38 | 1.03 |
EvdW | -2536.90 | 1.24 | -2296.92 | 1.2 | -119.22 | 0.33 | -120.75 | 0.31 |
Egas | -23636.27 | 5.35 | -21689.29 | 4.96 | -1695.84 | 1.59 | -251.13 | 1.01 |
Gsol, np | 2470.43 | 0.53 | 2273.28 | 0.48 | 281.40 | 0.21 | -84.25 | 0.16 |
Gsol, PB | -3449.41 | 4.13 | -3449.41 | 3.87 | -351.98 | 1.08 | 151.59 | 0.93 |
Gsol | -978.98 | 4.03 | -975.73 | 3.8 | -70.58 | 0.94 | 67.34 | 0.93 |
∆Gcal |  |  |  |  |  |  | -183.79 | 0.5 |
-T∆S | -233583.65 | 1.09 | -3282.65 | 3.36 | -342.04 | 4.02 | 41.05 | 2.08 |
∆Gcal - (-T∆S) |  |  |  |  |  |  | -142.74 | - |