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Figure 1
Various views of lactose in the binding site of galectin-3C. (a) The original crystal structure (PDB entry 3zsj) with hydrogen-bonding residues indicated. (b) Ensemble of structures resulting from an ER simulation of galectin-3C in complex with lactose. (c) Ellipsoids representing the anisotropic ADPs in the original crystal structure (50% probability). (d) Alternate conformations of lactose generated by qFit-ligand. (e) 100 snapshots (sampled every 1 ns) from the galectin-3C–lactose MD simulation.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 77| Part 8| August 2021| Pages 1099-1115
https://doi.org/10.1107/S2059798321006513
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