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Table 3
Cluster population, free energy of binding, scoring 1 and 2 of the 10 most relevant complexes containing betulone. The three underlined PDB IDs are selected proteins for re-docking experiments.
| Protein | PDB ID | Population | ΔG (kcal/mol) | Scoring 1 (a.u.) | Scoring 2 (a.u.) |
|---|---|---|---|---|---|
| ENR | 2O50 | 86 | −8.42 | 0.6441 | 0.6577 |
| DHFR | 6AOI | 95 | −7.14 | 0.6247 | 0.6623 |
| DJ-1 | 4XLL | 74 | −8.58 | 0.6917 | 0.7109 |
| PLP1 | 6D7A | 77 | −7.23 | 0.6802 | 0.7334 |
| OA | 5EAV | 68 | −8.52 | 0.7167 | 0.7432 |
| FBP A | 5TKP | 67 | −8.28 | 0.7208 | 0.7532 |
| CDPK3 | 3HZT | 62 | −9.44 | 0.7417 | 0.7658 |
| ROP18 | 4JRN | 61 | −8.82 | 0.7461 | 0.7772 |
| ROP8 | 3BYV | 61 | −8.63 | 0.7459 | 0.7798 |
| MP 2 | 2XGG | 65 | −7.38 | 0.7318 | 0.7887 |
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