Elucidation of protein function using computational docking and hotspot analysis by ClusPro and FTMap

Jones, G.; Jindal, A.; Ghani, U.; Kotelnikov, S.; Egbert, M.; Hashemi, N.; Vajda, S.; Padhorny, D.; Kozakov, D.

doi:10.1107/S2059798322002741

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 4
Fragment screening for Mpro using FTMap: the top-ranking consensus clusters of probes are depicted in green, cyan, magenta and yellow. The SARS-CoV-2 Mpro protein structure is depicted as a gray surface in a global view (a) and the active site (b). The inhibitors are peptide-like (pale green sticks; Jin et al., 2020

), Diamond Fragalysis (wheat sticks; XChem@Diamond; https://fragalysis.diamond.ac.uk/viewer/react/landing) and PostEra COVID Moonshot (light blue sticks; https://postera.ai/moonshot).

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 78| Part 6| June 2022| Pages 690-697

https://doi.org/10.1107/S2059798322002741

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