› 4jck

X-ray diffraction
1.15Å resolution

Galectin-3 carbohydrate recognition domain in complex with thioditaloside

Released:
DOI: 10.2210/pdb4jck/pdb
PDB entry 4jck coloured by chain, front view.
PDB entry 4jck coloured by chain, side view.
PDB entry 4jck coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Investigation into the feasibility of thioditaloside as a novel scaffold for galectin-3-specific inhibitors.
Bum-Erdene K, Gagarinov IA, Collins PM, Winger M, Pearson AG, Wilson JC, Leffler H, Nilsson UJ, Grice ID, Blanchard H
Chembiochem 14 1331-42 (2013)
PMID: 23864426

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-148215 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Galectin-3 Chain: A
Molecule details ›
Chain: A
Length: 143 amino acids
Theoretical weight: 16.05 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P17931 (Residues: 108-250; Coverage: 57%)
Gene names: LGALS3, MAC2
Sequence domains: Galactoside-binding lectin
Structure domains: Jelly Rolls

Ligands and Environments

Carbohydrate polymer : NEW Components: TWJ, SDY
Ligand TWJ 1 x TWJ
Ligand SDY 1 x SDY
1 bound ligand:
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Spacegroup: P212121
Unit cell:
a: 35.78Å b: 57.855Å c: 62.65Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.139 0.138 0.167
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Galectin-3 inhibitors: a patent review (2008-present).
Blanchard et al. (2014)
2 more

1 mention without citation

Design, Synthesis, and Anticancer Activity of a Selenium-Containing Galectin-3 and Galectin-9N Inhibitor.
Di Gaetano et al. (2022)