Table 1 MM-GBSA analysis of PpAAT1–ligand complexes (kcal/mol)

From: Site-directed mutagenesis identified the key active site residues of alcohol acyltransferase PpAAT1 responsible for aroma biosynthesis in peach fruits

Complexes

\(\Delta H_{{\mathrm{MM}}}^{{\mathrm{vdW}}}\)

\(\Delta H_{{\mathrm{MM}}}^{{\mathrm{ele}}}\)

ΔGsol-pol

ΔGsol-npol

ΔGbind

PpAAT1–propanol-acetyl–CoA

−45.00 ± 1.38

−40.73 ± 6.19

20.73 ± 3.38

−12.20 ± 0.02

−77.51 ± 1.82

PpAAT1–benzyl alcohol–acetyl–CoA

−51.25 ± 2.34

−47.05 ± 3.95

23.74 ± 3.70

−13.71 ± 0.03

−88.96 ± 2.91

PpAAT1–decanol-acetyl–CoA

−40.47 ± 1.98

−35.66 ± 5.21

19.14 ± 2.93

−13.05 ± 0.07

−70.32 ± 2.25

PpAAT1–hexanol-acetyl–CoA

−60.08 ± 2.96

−47.04 ± 8.85

19.39 ± 1.43

−17.58 ± 0.04

−105.77 ± 3.75

PpAAT1–4-hydroxydecanoyl–CoA

−86.63 ± 4.22

−80.33 ± 11.09

23.83 ± 8.02

−13.10 ± 0.06

−156.96 ± 5.94

  1. \(\Delta H_{{\mathrm{MM}}}^{{\mathrm{vdW}}}\) corresponds to the van der Waals contribution, \(\Delta H_{{\mathrm{MM}}}^{{\mathrm{ele}}}\) corresponds to the electrostatic contribution, ΔGsol-pol corresponds to the polar solvation component, ΔGsol-npol corresponds to the nonpolar solvation component, and ΔGbind corresponds to the binding free energy of the protein–ligand complex
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