Table 5.
Averages of the binding energy for the amino-acid residues of MPro bound to the identified compounds and X77.
| Compound | ||||||
|---|---|---|---|---|---|---|
| Residue of MPro | I | II | III | IV | V | X77 |
| Residue Contribution to the Binding Energy (kcal/mol)1, 2, 3 | ||||||
| Thr-25 | − | −0.40 ± 0.18 | −0.52 ± 0.45 | −0.81 ± 0.28 | −0.47 ± 0.32 | − |
| Leu-27 | − | −0.73 ± 0.20 | −0.62 ± 0.46 | −1.04 ± 0.36 | −0.96 ± 0.29 | −0.67 ± 0.28 |
| His-41 | -0.50 ± 0.38 | -1.55 ± 0.39 | -1.50 ± 0.61 | -2.17 ± 0.68 | -2.77 ± 0.66 | -1.40 ± 0.36 |
| Val-42 | − | − | − | − | −0.47 ± 0.27 | − |
| Cys-44 | − | − | −0.59 ± 0.53 | −0.59 ± 0.33 | −0.78 ± 0.35 | − |
| Thr-45 | − | − | −0.41 ± 0.38 | − | − | − |
| Ser-46 | − | − | −0.58 ± 0.50 | −0.75 ± 0.61 | − | − |
| Met-49 | − | -2.09 ± 0.68 | -1.99 ± 0.65 | -2.24 ± 0.48 | -1.41 ± 0.63 | -0.96 ± 0.64 |
| Pro-52 | − | − | − | − | −0.52 ± 0.28 | − |
| Leu-141 | − | − | − | − | − | −0.52 ± 0.27 |
| Asn-142 | − | − | − | − | − | −0.55 ± 0.36 |
| Ser-144 | − | − | − | − | − | −0.41 ± 0.17 |
| Cys-145 | -0.48 ± 0.34 | -1.29 ± 0.31 | -0.55 ± 0.39 | -0.77 ± 0.30 | -0.74 ± 0.28 | -1.21 ± 0.34 |
| Met-165 | −1.73 ± 0.72 | -2.64 ± 0.53 | -1.01 ± 0.64 | -1.24 ± 0.44 | -0.87 ± 0.32 | -1.97 ± 0.42 |
| Glu-166 | − | −0.57 ± 0.37 | − | − | − | −0.59 ± 0.56 |
| Leu-167 | − | −0.65 ± 0.34 | − | − | − | − |
| Pro-168 | −0.67 ± 0.77 | −0.70 ± 0.35 | − | − | − | −0.87 ± 0.40 |
| Asp-187 | −0.40 ± 0.38 | −0.69 ± 0.32 | −0.60 ± 0.49 | −0.57 ± 0.46 | −0.42 ± 0.43 | − |
| Arg-188 | − | −0.60 ± 0.36 | − | − | − | − |
| Gln-189 | -1.25 ± 0.72 | -1.24 ± 0.55 | -0.74 ± 0.64 | -0.82 ± 0.50 | -0.73 ± 0.57 | -0.71 ± 0.43 |
| Ala-191 | − | −0.44 ± 0.29 | − | − | − | − |
| Ligand 4 | −19.94 ± 4.08 | −31.66 ± 2.60 | −22.83 ± 3.65 | −26.25 ± 2.26 | −23.56 ± 2.14 | −29.39 ± 2.50 |
Footnotes: 1 Data for the SARS-CoV-2 MPro residues with the binding energy ≤ -0.4 kcal/mol are presented. 2 The averages of the residue contributions to the binding energy and corresponding standard deviations are given. 3 The MPro residues dominating the ligand − MPro interaction are highlighted by bold. 4 The ligand contributions to the binding energy are presented.