TABLE 1.
Calculated binding free energies using MM/PBSA. a
| Ligand | Protein | Complex | Energy |
|---|---|---|---|
| LAP | HSA | LAP@HSA | −56.7 ± 0.2 b |
| — | BSA | LAP@BSA | −36.2 ± 0.3 b |
| — | HAG | LAP@HAG | −54.3 ± 0.3 b |
| — | BAG | LAP@BAG | −50.4 ± 0.4 b |
| N-LAP | HSA | N-LAP@HSA | −43.5 ± 0.2 b |
| — | BSA | N-LAP@BSA | −35.3 ± 0.2 b |
| — | HAG | N-LAP@HAG | −39.1 ± 0.2 b |
| — | BAG | N-LAP@BAG | −40.2 ± 0.3 b |
| O-LAP | HSA | O-LAP@HSA | −37.2 ± 0.2 b |
| — | BSA | O-LAP@BSA | −35.9 ± 0.2 b |
| — | HAG | O-LAP@HAG | −41.3 ± 0.2 b |
| — | BAG | O-LAP@BAG | −34.0 ± 0.2 b |
a
Energy units = kcal mol−1.
b
Standard error of mean.