Mouse galectin-3 crd in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor

Structure

x-ray diffraction · 1 distinct chain · 2% helix, 62% strand (DSSP).

Ligands and binding sites

• H5O · (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R, 5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl) phenyl]-1,2,3-triazol-1-yl]oxan-3-ol · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 475 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 7DF6 · Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic… · the same entry in another collection · chain A against A, TM-score 1.00
• P16110 · AlphaFold monomer V2.0 prediction for galectin-3 (P16110) · a predicted model of the same protein · chain A against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P16110
• Elsewhere: RCSB PDB 7DF6 · PDBe 7DF6 · UniProt P16110