. Author manuscript; available in PMC: 2024 Jan 1.

Published in final edited form as: J Mol Biol. 2023 Feb 13;435(6):168012. doi: 10.1016/j.jmb.2023.168012

Table 4. Studied VEEV nsP2pro structures.

The table shows the names of the structures that were prepared based on the indicated templates and were used for MD simulations. We studied the standalone enzymes having active (A’ conformer, “dyn-act”) or self-inactivated conformation (B’ conformer, “dyn-inact”). The wild-type and mutant residues of the SAM MTase and protease domains are also shown.

Structure name	Template PDB	Conformer/Conformation	Substrate	SAM MTase / Protease

8DUF^dyn-act	8DUF	A’ / active	no	(K741A/K767A) / N475
8DUF^dyn-mact	8DUF	B’ / self-inactivated	no	(K741A/K767A) / N475
6BCM^dyn-act	6BCM	A’ / active	no	(K741/K767) / N475A
6BCM^dyn-inact	6BCM	B’ / self-inactivated	no	(K741/K767) / N475A
2HWK^dyn-act	2HWK	A’ / active	no	(K741/K767) / N475