Table 2.
Best target structures from cross-docking analysis. For each family the best performing structures are highlighted.
| FAM | Docking Performance a | 3FKN-1W | 3FLZ-1W | 3FMH | 3FMK | 3IW7 | 3ZYA-1W | 3ZYA | 4DLJ | 4EH3 | 4F9W | 4F9Y |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| All | RMSDavg | 3.21 | 2.23 | 2.09 | 2.37 | 4.37 | 3.64 | 3.77 | 2.18 | 3.43 | 2.06 | 2.01 |
| %success | 17.5 | 46.0 | 49.2 | 52.4 | 20.6 | 15.9 | 22.2 | 54.0 | 31.8 | 41.3 | 46.0 | |
| 1 | RMSDavg | 8.05 | 2,32 | 1.86 | 2.09 | 7.08 | 11.15 | 1.39 | 1.82 | 4.79 | 1.40 | 1.44 |
| %success | 0.0 | 50.0 | 50.0 | 55.6 | 0.0 | 0.0 | 11.1 | 83.3 | 11.1 | 72.2 | 77.8 | |
| 2 | RMSDavg | 6.41 | 1.84 | 1.92 | 2.68 | 7.22 | 6.99 | 7.94 | 1.96 | 4.80 | 2.73 | 2.03 |
| %success | 5.56 | 66.7 | 66.7 | 55.6 | 5.6 | 5.6 | 5.6 | 55.6 | 16.7 | 22.2 | 27.8 | |
| 4 | RMSDavg | 3.08 | 3.19 | 2.66 | 2.87 | 2.37 | 2.88 | 2.82 | 4.01 | 2.31 | 3.82 | 4.00 |
| %success | 27.3 | 9.1 | 27.3 | 36.4 | 54.6 | 18.2 | 36.4 | 18.2 | 63.6 | 9.1 | 18.2 | |
| 5 | RMSDavg | 1.10 | 1.36 | 1.57 | 1.16 | 1.06 | 2.26 | 1.79 | 1.37 | 2.34 | 1.10 | 1.25 |
| %success | 62.5 | 62.5 | 62.5 | 87.5 | 50.0 | 50.0 | 50.0 | 50.0 | 62.5 | 87.5 | 75.0 | |
| 6 | RMSDavg | 3.30 | 1.85 | 1.45 | 2.44 | 1.69 | 1.57 | 1.56 | 2.53 | 2.32 | 2.16 | 1.86 |
| %success | 25.0 | 50.0 | 50.0 | 50.0 | 50.0 | 75.0 | 75.0 | 50.0 | 50.0 | 25.0 | 50.0 | |
| 8 | RMSDavg | 1.68 | 4.64 | 5.64 | 4.47 | 2.20 | 2.43 | 2.77 | 1.74 | 1.99 | 3.20 | 2.91 |
| %success | 25.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 25.0 | 25.0 | 0.0 | 0.0 |
a RMSDavg (expressed in Å) is the average RMSD calculated for the seven sets of ligands. The corresponding success rate (% success) in correctly predicting crystal ligand conformations (i.e., RMSD values ≤ 2 Å) is also reported.