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Figure 4
Exploration of potential ALD poses resulting from docking experiments using the crystal structure of MOPV NP-exo complexed with Mn2+. (a) Molecular-surface representation of the MOPV NP-exo structure complexed with Mn2+, which is represented as a purple sphere and coordinated by three water molecules (red spheres). The positioning of the water molecules serves as a reference for potential binding modes. Their distances from the ion are given in the enlargement (lower panel). (b) Molecular-surface representation of the MOPV NP-exo structure complexed with Mn2+ depleted of water molecules. The orange box corresponds to the relaxed docking grid encompassing the active site; the ion is at its center. The three best poses compatible with the observed unrefined density (Supplementary Fig. S3) and the positions of the water molecules are shown. The given distances are compatible with the observed distances to coordinated waters.

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