Table 2.
Selected structures of 3CLpro main protease analyzed in this work. The Inh? column indicates presence/absence of an inhibitor.
| PDB ID | Resol (Å) | R free original | R free re‐refined | Space group | a (Å) | b (Å) | c (Å) | β (°) | Virus | Inh? | Action |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6LU7 | 2.16 | 0.235 | 0.225 | C2 | 97.9 | 79.5 | 51.8 | 114.6 | CoV‐2 | Y | Achesym, some |
| 6Y2F | 1.95 | 0.219 | 0.206 | C2 | 98.1 | 80.9 | 51.7 | 114.8 | CoV‐2 | Y | Achesym, some |
| 6M03 | 2.0 | 0.246 | 0.275 | C2 | 114.0 | 53.4 | 45.0 | 101.8 | CoV‐2 | N | Achesym, minor |
| 6Y2E | 1.75 | 0.222 | 0.219 | C2 | 115.0 | 53.8 | 44.8 | 101.2 | CoV‐2 | N | Achesym, minor |
| 6YB7 | 1.25 | 0.192 | 0.163 | C2 | 112.4 | 52.8 | 44.6 | 103.0 | CoV‐2 | N | Achesym, minor |
| 6Y84 | 1.39 | 0.200 | 0.202 | C2 | 112.8 | 52.9 | 44.6 | 103.2 | CoV‐2 | N | Achesym, minor |
| 6Y2G | 2.2 | 0.247 | 0.240 | P212121 | 68.6 | 101.6 | 103.7 | CoV‐2 | Y | minor | |
| 6Y7M | 2.2 | 0.258 | 0.256 | C2 | 107.9 | 82.2 | 53.1 | 104.5 | CoV‐2 | Y | Achesym, minor |
| 2ALV | 1.9 | 0.315 | 0.295 | C2 | 107.1 | 83.2 | 53.7 | 104.4 | SARS | Y | Achesym, some |
| 2QIQ | 1.9 | 0.275 | 0.253 | C2 | 108.3 | 82.2 | 53.7 | 104.7 | SARS | Y | Achesym, significant |
| 2DUC | 1.7 | 0.221 | P21 | 52.3 | 96.3 | 67.8 | 102.9 | SARS | N | – | |
| 3D62 | 2.7 | 0.363 | P21212 | 106.7 | 45.2 | 54.0 | SARS | Y | – | ||
| 4MDS | 1.6 | 0.212 | C2 | 118.8 | 56.2 | 53.1 | 111.1 | SARS | Y | – | |
| 4RSP | 1.62 | 0.203 | 0.213 | C2 | 106.5 | 57.3 | 48.9 | 112.8 | MERS | Y | Achesym, minor |
| 6W63 | 2.1 | 0.221 | P21212 | 45.05 | 63.8 | 106.6 | CoV‐2 | Y | – |