Table 2. Residues Used to Align the 40 000 Frames of the Simulation about Each Region of Interest in the Mpro Structures.
PDB structure | regions of interest |
---|---|
2QCY | AS: S1–S5: Cys160–Leu172 |
domain 2–3 interface: Gly109, Gln127–Pro132, Lys137–Ser139, Thr169-Gly170, Thr196–Asp197 | |
m-shaped loop: Cys160–Leu167 | |
2Q6G | AS: S1–S5: same as 2QCY |
predimerization interface: Ser1–Ser10 | |
domain 2–3 interface: same as for 2QCY | |
6M03 | AS: S1-S5: same as for 2QCY |
postdimerization interface: same as 2Q6G | |
m-shaped loop: same as for 2QCY |