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Figure 1
Screening and docking experiments against MOPV NP-exo. (a) The crystal structure of MOPV NP-exo used for docking studies (PDB entry 5lrp) presented as a ribbon diagram of the protein with helices in blue, β-strands in pink and loops in cyan. Active-site residues are shown with their side chains as sticks (C atoms in gray, O atoms in red and N atoms in blue). The coordination of the Mg2+ ion (green sphere) is also illustrated. The expanded square corresponds to the red/green box shown on the molecular-surface representation of the MOPV NP-exo structure. It represents the grid box used to define the docking space covering the entire active site. (b) Interactions of RNA with the catalytic site of LASV NP-exo and a single Mn2+ ion (purple sphere; PDB entry 4gv6) for reference. (c) Interactions of ALD inside the MOPV NP-exo active site in the presence of a single Mg2+ ion obtained by AutoDock Vina. (d) Interaction of ALD with the MOPV NP-exo model containing two Mg2+ ions after AutoDock Vina.

IUCrJ
Volume 9| Part 4| July 2022| Pages 468-479
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522005061