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Table 4
Population, free energy of binding, and ligand efficiency of the three re-docked ligand-complexes. Free energy of binding (ΔG) is expressed in kcal/mol. POP stands for cluster population. Ligand efficiency (Lig. Eff.) is an AutoDock Tools computed quantity. The lower the value, the better the complex.
| Protein (PDB ID) | Betulone | Betulonic acid | Betulonic acid methyl ester | Betulinic acid | |
|---|---|---|---|---|---|
| CDPK3 (3HZT) | POP | 149 | 128 | 138 | 110 |
| ΔG | −11.52 | −9.61 | −12.74 | −9.79 | |
| Lig. Eff. | −0.36 | −0.30 | −0.39 | −0.30 | |
| ENR (2O50) | POP | 137 | 85 | 113 | 72 |
| ΔG | −9.55 | −8.89 | −10.87 | −8.87 | |
| Lig. Eff. | −0.30 | −0.28 | −0.33 | −0.27 | |
| ROP8 (3BYV) | POP | 150 | 150 | 139 | 111 |
| ΔG | −9.22 | −7.34 | −10.39 | −7.74 | |
| Lig. Eff. | −0.29 | −0.23 | −0.31 | −0.23 | |
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