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Figure 6
MD simulations of AG7404-bound hRV-A16 and hRV-A21 3C proteases. (A) RMSD plots of AG7404-bound hRV-A16 (left) and hRV-A21 (right) 3C proteases for 300 ns of MD simulations. The protein RMSD is depicted in black and the ligand RMSD is displayed in cyan. (B) AG7404-bound hRV-A16 (left) and hRV-A21 (right) 3C protease structures at the end of the 300 ns MD simulation. AG7404 molecules are depicted as a cyan ball-and-stick model. Key residues and the water molecules (w) interacting with AG7404 are labeled.

IUCrJ
Volume 13| Part 1| January 2026| Pages 19-30
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525008929