Table 3.
Results of the molecular couplings between the intermediate subunit of the Gal/GalNAc lectin and the ligands ACh and N-acetylgalactosamine obtained with the AutoDock Tools v.1.5.6 program for each of the predicted binding sites.
| Ligand | Binding Site | Energy binding (Kcal/mol) | RMSD | Amino acids |
|---|---|---|---|---|
| Acetylcholine | SU1 | -5.14 | 128.90 | Val232 |
| SU2 | -5.66 | 163.26 | Glu101 | |
| SU3 | -4.69 | 163.65 | Glu69 | |
| SU4 | -6.01 | 137.71 | Ile265 | |
| N-acetylgalactosamine | SU1 | -4.54 | 140.16 | Tyr323, Tyr195, Cys191, Glu236 y Lys182 |
| SU2 | -4.10 | 172.98 | Asn79, Gln49 y Gln81 | |
| SU3 | -4.38 | 158.32 | Lys67, Glu157, Asp151 y Thr159 | |
| SU4 | -4.16 | 142.57 | Glu320, Asn297 y Met311 |