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RMSD values after redocking of two ligands on Mpro and DDP4
| Protein target | PDB code | RMSD(A) | Native ligand | Affinity (kcal/mol) | Hydrogen bonds | Interacting residues |
|---|---|---|---|---|---|---|
| Mpro | 6LZE | 0.712 | Inhibitor 11a | − 8.3 | 6 | HIS-163, PHE-140, GLY-143, and GLU-166 |
| DDP4 | 4PNZ | 0.790 | Omarigliptin | − 9.2 | 6 | TYR-662, TYR-547, GLU-205, GLU-206, and SER209 |
