Table 1.
Information about the AChE enzymes: species, PDB code, coordinates and size of grid box, and RMSD value.
| Species | PDB code | Coordinates of grid box | Size of grid box | RMSD value (Å) |
|---|---|---|---|---|
| Drosophila melanogaster | 1DX4 | x: 30.311 | x: 44 | |
| y: 70.424 | y: 48 | — | ||
| z: 10.617 | z: 52 | |||
| 1QO9 | x: 28.259 | x: 44 | ||
| y: 70.453 | y: 52 | — | ||
| z: 12.592 | z: 44 | |||
| 1QON | x: 29.403 | x: 40 | 1.03 | |
| y: 71.508 | y: 44 | |||
| z: 11.697 | z: 40 | |||
|
| ||||
| Torpedo californica | 2VQ6 | x: 5.254 | x: 48 | |
| y: 65.479 | y: 44 | 1.94 | ||
| z: 64.028 | z: 48 | |||
| 3I6M | x: 2.092 | x: 56 | ||
| y: 64.337 | y: 44 | 0.41 | ||
| z: 64.75 | z: 48 | |||
| 1EA5 | x: 4.957 | x: 48 | ||
| y: 64.084 | y: 44 | — | ||
| z: 65.094 | z: 48 | |||
|
| ||||
| Mus musculus | 1J06 | x: 32.473 | x: 48 | |
| y: 20.287 | y: 40 | — | ||
| z: 10.477 | z: 32 | |||
|
| ||||
| Homo sapiens | 3LII | x: 91.443 | x: 52 | |
| y: 88.69 | y: 40 | — | ||
| z: −5.859 | z: 48 | |||
| 1B41 | x: 120.139 | x: 32 | — | |
| y: 108.623 | y: 52 | |||
| z: −132.452 | z: 36 | |||
|
| ||||
| BChE | 2BDS* | x: 133.076 | x: 42 | 0.38 |
| Homo sapiens | y: 116.113 | y: 48 | ||
| z: 41.093 | z: 48 | |||
*This structure was not used in the virtual screening.