Skip to main content

Table 1 The binding free energy of the EGFR kinase/MIG-6_s1 complex and its components calculate using the MM-PBSA method

From: Understanding the molecular basis of EGFR kinase domain/MIG-6 peptide recognition complex using computational analyses

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 -
  1. Mean energies are in kcal/mol, with the corresponding standard errors (σ).
  2. Eele and Evdw are electrostatic and van der Waals contributions in gas phase.
  3. GPB and Gnp are electrostatic and nonpolar contributions in solvation phase.
  4. ΔGcal is total binding free energy.