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Estimated binding energies of ZINC_252512772 inside the binding site of SARS-CoV2 Mpro (PDB code 5R84) in B3LYP level of theory with the Def2-TZVPP as split basis set.
| Residue | Binding energy (kcal/mol) |
|---|---|
| His41 | 2.51 |
| Pro52 | 0.13 |
| Phe140 | −0.08 |
| Asn142 | −3.16 |
| Cys145 | −0.35 |
| Met165 | 5.27 |
| Glu166 | −31.66 |
| Arg188 | 1.98 |
| Gln189 | 0.90 |
| Thr190 | −0.09 |
