Table 3.
The docking scores, interaction energies and binding affinity of the substrate obtained from the MOE-DOCK 2008.10 and the ASEDock simulation
| Ligand | Molecular weight | ASEDock Score | MOE-Dock Score | Eint (Kcal mol-1) | Affinity (pKi) | Distance between the protein (Tyr176 OH group) and the ligand thioester oxygen atom (Å) | Distance between the protein (Glu220 COOH group) and the ligand thiol group (Å) | Distance between C4 of NADPH and the thioester carbonyl carbon of the substrate (Å) |
|---|---|---|---|---|---|---|---|---|
| Alamethicin | 612 | -76.6624 | -26.726 | -43.399 | 14.776 | 2.33 | 3.52 | 4.13 |
| Trichotoxin | 477 | -82.4472 | -17.826 | -32.511 | 12.817 | 2.59 | 3.35 | 3.35 |
| Antiamoebin | 564 | -59.8066 | -13.566 | -34.452 | 14.467 | 2.11 | 3.65 | 3.71 |
| Chryospermin | 605 | -77.2101 | -25.093 | -33.944 | 14.927 | 2.60 | 2.72 | 3.93 |
| Gramicidin | 677 | -86.4472 | -18.896 | -50.249 | 17.066 | 3.06 | 3.70 | 3.86 |