Table 1 Binding free energy and individual energy components for wild-type and mutant TLL with pNPP based on molecular mechanics/Poisson–Boltzmann surface area calculations
Wild-type/mutants | Binding energy (kJ/mol) | van der Waals energy (kJ/mol) | Electrostatic energy (kJ/mol) | Polar solvation energy (kJ/mol) | Non-polar solvation energy (kJ/mol) |
|---|---|---|---|---|---|
Wt–TLL | − 97.72 | − 129.45 | − 29.74 | 80.914 | − 19.449 |
M01 | − 109.58 | − 145.73 | − 27.09 | 84.10 | − 20.85 |
M02 | − 65.28 | − 89.02 | − 13.29 | 52.89 | − 15.85 |
M03 | − 96.86 | − 115.96 | − 17.06 | 54.25 | − 18.08 |
M07 | − 87.12 | − 121.86 | − 26.64 | 80.12 | − 18.74 |
M10 | − 107.34 | − 142.42 | − 20.22 | 75.90 | − 20.61 |
M11 | − 106.67 | − 136.62 | − 24.45 | 73.88 | − 19.48 |
M12 | − 126.74 | − 158.28 | − 4.15 | 57.79 | − 22.10 |
M15 | − 87.33 | − 119.22 | − 28.00 | 77.93 | − 18.04 |
M16 | − 93.07 | − 122.50 | − 11.36 | 60.89 | − 20.11 |
M18 | − 94.07 | − 116.94 | − 7.03 | 47.42 | − 17.53 |
M21 | − 113.04 | − 148.56 | − 23.65 | 80.46 | − 21.30 |