Table 2 The intermolecular binding energies of the docked furin-SARS-CoV-2 spike protein complex and A. fumigatus alkaline protease 1-SARS-CoV-2 spike protein. HADDOCK.
Protease | Z-score | RMSD (Ã…) | HADDOCK score | Van der Waals energy (kcal/mol) | Electrostatic energy (kcal/mol) | Desolvation energy (kcal/mol) | Restraints violation energy (kcal/mol) | Buried surface area (Ã…2) |
|---|---|---|---|---|---|---|---|---|
Furin protease (PDB ID: 5JXH) | -1.0 | 28.4 ± 0.0 | -79.6 ± 0.1 | -50.9 ± 0.1 | -128.1 ± 7.8 | -3.6 ± 1.5 | 4.9 ± 1.0 | 1796.7 ± 18.9 |
A. fumigatus Alkaline protease 1 (PDB ID: AFUA_4G11800) | -2.7 ± 0.0 | 0.0 ± 0.0 | -156.2 ± 0.0 | -77.9 ± 0.0 | -308.6 ± 0.0 | -16.5 ± 0.0 | 0.0 ± 0.0 | 3471.7 ± 0.0 |