Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket

Huang, C.-Y.; Metz, A.; Lange, R.; Artico, N.; Potot, C.; Hazemann, J.; Müller, M.; Dos Santos, M.; Chambovey, A.; Ritz, D.; Eris, D.; Meyer, S.; Bourquin, G.; Sharpe, M.; Mac Sweeney, A.

doi:10.1107/S2059798324000329

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 7
Binding of three fragments in more closed published 3CL^pro structures (cyan) compared with this study with a more open 3CL^pro conformation (grey). Comparison of the same small molecule in the two different structures shows (a) a translation or (b, c) a rotation of the upper-left ring of fragments corresponding to PDB entries 5rh0, 5rh1 and 5r83, respectively. The position of Met49 shows the more open binding-site conformation used in this study.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 80| Part 2| February 2024| Pages 123-136

https://doi.org/10.1107/S2059798324000329

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