Table 3. Docking results of the CYP51-tebuconazole complex.
| Total score | Crash | Polar | Distance of centroids | Binding energy (kcal/mol) | Inhibition constant (uM) | |
|---|---|---|---|---|---|---|
| FJ4-tebuconazole | 5.4982 | −1.5651 | 0.1136 | 6.649 | −6.93 | 8.27 |
| UV10th-tebuconazole | 4.4795 | −0.7135 | 2.1472 | 6.898 | −6.63 | 13.72 |
Total score: total output of all the scores. Crash: the ability of the compound to penetrate the active site of the protein. Polar: the polar interaction between the ligand and the protein. Inhibition constant: the ligand concentration when the ligand inhibited 50% protein activity.