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. 2020 Nov 6;3(6):1111–1143. doi: 10.1021/acsptsci.0c00089

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