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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 13
Ten snapshots (every 1 ns) from crystal MD simulations starting from (a) two different conformations observed in ER of M–galectin-3C and (b) one conformation observed in ER of P–galectin-3C. Ligand conformations in the MD simulations are shown in green and the initial conformation from ER is shown in blue for M and pink for P.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

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

https://doi.org/10.1107/S2059798321006513

Open

access

Follow Acta Cryst. D

Search IUCr Journals		doi		Advanced search
Author		volume	page