Exploring ligand dynamics in protein crystal structures with ensemble refinement

Caldararu, O.; Ekberg, V.; Logan, D.T.; Oksanen, E.; Ryde, U.

doi:10.1107/S2059798321006513

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 3
Ten snapshots (sampled every 1 ns) from six crystal MD simulations starting from six different conformations observed in the ER of lactose–galectin-3C. Ligand conformations in the MD simulations are shown in cyan and the initial conformation from ER is shown in grey.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 77| Part 8| August 2021| Pages 1099-1115

https://doi.org/10.1107/S2059798321006513

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