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Table 3 The contribution components of binding free energies upon alanine substitutions

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

Contributions Residue number
  Thr885A Tyr891A Ile894A Glu904A Glu907A Arg908A Leu909A Gln911A Tyr920A Val924A
ΔΔE vdw -0.88 -1.22 -1.46 -0.96 -0.67 -4.12 -0.62 -3.12 -2.93 -1.35
ΔΔE electrostatic -0.99 0.38 0.09 -51.15 -60.00 23.34 0.05 -7.21 0.07 0.08
ΔΔE gas -1.85 -0.83 -1.37 -52.11 -60.66 19.22 -0.57 -10.33 -2.86 -1.27
ΔΔG sol, non pol -0.14 -0.24 -1.20 -1.16 -1.73 -0.78 0.00 -1.30 -1.24 -0.93
ΔΔG sol, PB -0.12 -0.18 -0.31 48.52 57.96 -34.08 -0.03 4.15 0.45 -0.55
ΔΔG solvation -0.25 -0.42 -1.51 47.36 56.23 -34.86 -0.03 2.85 -0.79 -1.48
ΔΔG subtotal -2.10 -1.25 -2.88 -4.75 -4.43 -15.65 -0.60 -7.48 -3.65 -2.75
  Trp927A Met928A Ile929A Ser337A Leu338A Tyr341A Leu342A Asn343A Met346A Thr349A
ΔΔE vdw -0.70 -3.44 -3.91 -0.43 -3.10 -3.46 -1.40 -4.65 -5.67 -1.10
ΔΔE electrostatic -0.48 -2.63 -1.37 -0.69 0.11 -6.32 -0.05 -3.06 -1.12 -13.24
ΔΔE gas -1.18 -6.07 -5.28 -1.12 -2.99 -9.78 -1.45 -7.71 -7.10 -14.34
ΔΔG sol, non pol 1.42 -2.22 -1.54 -0.03 -2.54 -1.20 -1.08 -2.19 -3.12 -1.82
ΔΔG sol, PB 0.00 2.99 0.13 1.20 0.73 3.04 0.12 4.98 2.10 8.81
ΔΔG solvation 1.42 0.77 -1.14 1.17 -1.81 1.84 -0.96 2.80 -1.02 6.99
ΔΔG subtotal 0.24 -5.30 -6.69 0.05 -4.80 -7.94 -2.41 -4.91 -8.11 -7.35
Contributions Residue number
  Gln350A Ser351A Phe352A Asp355A Lys357A Tyr358A Val359A Ser360A Ser361A  
ΔΔE vdw -3.82 -0.77 -5.41 -0.18 -2.02 -8.02 -1.56 -1.36 0.15  
ΔΔE electrostatic -6.61 -1.14 0.70 -5.91 1.38 0.14 3.74 -1.52 -8.37  
ΔΔE gas -10.43 -1.91 -4.71 -6.10 -0.64 -7.88 2.18 -2.88 -8.22  
ΔΔG sol, non pol -1.24 -0.07 -3.39 -0.00 -1.44 -4.57 0.41 -0.20 -0.35  
ΔΔG sol, PB 7.34 1.03 -0.46 5.13 0.16 2.50 -3.88 2.98 5.37  
ΔΔG solvation 6.10 0.96 -3.85 5.13 -1.28 -2.07 -4.29 2.77 5.02  
ΔΔG subtotal -4.33 -0.95 -8.56 -0.97 -1.92 -9.95 -2.11 -0.11 -3.02  
  1. ΔΔE eJe and ΔΔE vdW are electrostatic and van der Waals contributions in gas phase.
  2. ΔΔG sol,pb and ΔΔG np are electrostatic and nonpolar contributions in solvation phase.