Table 3 The contribution components of binding free energies upon alanine substitutions
Contributions | Residue number | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Â | 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 |
| Â | 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 | |||||||||
| Â | Gln350A | Ser351A | Phe352A | Asp355A | Lys357A | Tyr358A | Val359A | Ser360A | Ser361A | Â |
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 |  |