Table 2.
Complex | Binding site-radius (Å) | Water molecules | Scoring function | Value of scoring function | rmsd (Å) |
---|---|---|---|---|---|
1EVE | 10 | 1159, 1249, 1254 (toggle *) | ChemScore | 49.48 | 0.8 |
1ACJ | 12 | 616, 634, 643 (toggle) | GoldScore | 67.95 | 0.4 |
2CKM | 10 | None | GoldScore | 80.72 | 1.3 |
1DX6 | 12 | None | GoldScore | 59.34 | 0.6 |
1ACL | 10 | None | GoldScore | 40.45 | 1.6 |
1AX9 | 12 | None | ChemScore | 26.36 | 1.4 |
1VOT | 12 | 619, 680 (toggle) | ChemScore | 41.60 | 0.9 |
The program decides at the step of docking if the water molecule is engaged in ligand binding.