Table 2. Average, minimum, and maximum affinity for each site.
Affinities were computed from AutoDock Vina 26. The top two scoring sites from A5UMI1 and Q02394 are in bold. These sites were used to rank the ligands in Table 3.
| Docking Site | Average
Affinity (kcal/mol) |
Min Affinity
(kcal/mol) |
Max Affinity
(kcal/mol) |
|---|---|---|---|
| A5UMI1_3IQZB (SiteSeeker2) | -7.87 | -9.01 | -6.08 |
| Q02394_4JJF (SiteSeeker) | -7.03 | -9.07 | 3.88 |
| Q02394_3F47 (I2C) | -6.34 | -9.34 | 24.92 |
| A5UM1_3IQZB (H4M)_3IQZF (7Å) | -5.57 | -8.56 | 6.29 |
| Q02394_4JJF (FE9) | -0.22 | -9.25 | 247.57 |
| A5UMI1_3IQZB (H4M 7Å), 1 chain | 0.18 | -7.50 | 320.44 |
| Q02394_3H65 (I2C) | 0.80 | -9.52 | 249.56 |
| Q02394_3H65 (H4M) | 3.90 | -6.19 | 125.33 |
| Q02394_3F47 (SiteSeeker) | 168.88 | -6.21 | 277.08 |
| A5UMI1_3IQZB (SiteSeeker1) | 214.07 | -7.42 | 355.49 |