Table 1: Information about the AChE enzymes: species, PDB code, coordinates and size of grid box, and RMSD value.

Species PDB codeCoordinates of grid boxSize of grid boxRMSD value (Å)

Drosophila melanogaster 1DX4: 30.311: 44
: 70.424: 48
: 10.617: 52
1QO9: 28.259: 44
: 70.453: 52
: 12.592: 44
1QON: 29.403: 401.03
: 71.508: 44
: 11.697: 40

Torpedo californica 2VQ6: 5.254: 48
: 65.479: 441.94
: 64.028: 48
3I6M: 2.092: 56
: 64.337: 440.41
: 64.75: 48
1EA5: 4.957: 48
: 64.084: 44
: 65.094: 48

Mus musculus 1J06: 32.473: 48
: 20.287: 40
: 10.477: 32

Homo sapiens 3LII: 91.443: 52
: 88.69: 40
: −5.859: 48
1B41: 120.139: 32
: 108.623: 52
: −132.452: 36

BChE 2BDS*: 133.076: 420.38
Homo sapiens : 116.113: 48
: 41.093: 48

This structure was not used in the virtual screening.