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 11
(a)–(c) Alternate conformations of (a) O (green), (b) M (blue) and (c) P (pink) ligands generated by qFit-ligand. (d)–(f) 100 snapshots (every 1 ns) from the galectin-3C MD simulation in complex with (d) O, (e) M and (f) P.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

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

https://doi.org/10.1107/S2059798321006513

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