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. 2023 Mar 28;14:1733. doi: 10.1038/s41467-023-37254-w

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© UT-Battelle, LLC 2023

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Fig. 2 — a X-ray co-crystal structure of ubiquitin-propargylamine (cyan) covalently bound to Cys111 in PLpro (tan) from PDB entry 6XAA¹². Selected residues from PLpro and the LRGG motif of ubiquitin (cyan) are labeled and shown in stick representation. b Crystal structure of GRL0617 (cyan) bound to PLpro (PDB entry 7CMD)¹⁸. The distance between Sγ of Cys111 and the tolyl methyl of GRL0617 is labeled. c Components of covalent PLpro inhibitor candidates consisting of various electrophiles, a Gly-Gly mimetic linker, and the GRL0617 core. Reactive carbons on electrophiles are labeled with asterisks. d Mechanism of covalent bond formation between Cys111 and an inhibitor candidate with a fumarate ester electrophile.