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Average MM/PBSA free binding energy (ΔGbind) analysis for HMP and PL in complex with AncC and mutant
| Complex | Van der Waals energy (kJ/Mol) | Electrostatic energy (kJ/Mol) | Polar solvation energy (kJ/Mol) | ΔGbind (kJ/Mol) |
|---|---|---|---|---|
| HMP‐AncC | −87.9 ± 0.9 | −11.7 ± 1.0 | +76.9 ± 2.0 | −32.7 ± 1.8 |
| PL‐AncC | −99.4 ± 0.3 | −56.0 ± 1.8 | +150.2 ± 0.4 | −16.0 ± 2.5 |
| PL‐Gln45Met | −103.6 ± 0.9 | −31.1 ± 6.5 | +118.5 ± 2.1 | −26.9 ± 5.3 |
