Table 2.
Calculated RMSD values between the docked and the co-crystalized MAO-B ligands in absence and presence of water molecules in the binding pocket.
| Inhibitor | PDB code |
RMSD (Å) |
|
|---|---|---|---|
| water | no water | ||
| Safinamide | 2V5Z2 | 0.1925 | 0.1628 |
| Farnesol | 2BK35 | 1.6910 | 2.0833 |
| 7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde | 2V602 | 0.4694 | 0.7538 |
| 7-[(3-Chlorobenzyl)oxy]-4-[(methylamino)methyl]-2H-chromen-2-one | 2V612 | 1.2469 | 8.5715 |
| Zonisamide | 3PO76 | 1.2238 | 2.4251 |
| Rosiglitazone | 4A7A7 | 1.8739 | 2.6105 |
| Pioglitazone | 4A797 | 3.8394 | 4.0468 |
The PDB codes of the crystal structures from which ligands were extracted are indicated. Docking was performed with the protein structure 2V5Z.