Table 1. Binding free energies and individual energy term between PTP1B and substrate calculated with MM-PBSA (Unit: kcal/mol).
Component | WT | D181A | D181E |
---|---|---|---|
ΔEelea | −321.3 | −384.8 | −321.6 |
ΔEvdwb | −25.7 | −24.3 | −25.6 |
ΔGpolc | 290.5 | 348.9 | 287.9 |
ΔGnonpold | −3.6 | −3.7 | −3.7 |
−TΔS | 21.4 | 22.0 | 21.5 |
ΔGbinde | −38.7 | −41.9 | −41.5 |
aElectrostatic interaction energies between PTP1B and substrate.
bvan der Waals interaction energies between PTP1B and substrate.
cPolar contributions to the solvation free energy.
dNonpolar contributions to the solvation free energy.
eΔGbind = ΔEele + ΔEvdw + ΔGpol + ΔGnonpol − TΔS.