Table 3.
Molecular docking for BetA to different AMFR domains and its ligand AMF.
| Macromolecules | PDB ID | Lowest binding energy kcal/mol | pKi (μM) | AA involved in H-bonds |
|---|---|---|---|---|
| The CYTOSOLIC C-TERMINAL TAIL OF AMFR INCLUDES | ||||
| Ubiquitin binding CUE motif | 4G3O | −6.69 ± 0.07 | 12.45 ± 1.57 | Arg 497, Gln478 |
| E2 binding domain | 4LAD | −6.36 ± 0.02 | 21.26 ± 0.36 | Lys 595, Gln 591 |
| p97/VCP binding domain | 3TIW | −6.73± ≤ 0.01 | 11.66 ± 0.05 | Arg 636 |
| LIGAND FOR AMFR | ||||
| AMF/PGI | 1NUH | −7.22 ± 0.06 | 5.14 ± 0.57 | Thr 411 |
Shown are lowest binding energy, predicted inhibition constant (Pki), amino acids (AA) involved in hydrogen bonding. Each docking experiment has been repeated three times.