› 1kjr

X-ray diffraction
1.55Å resolution

Crystal Structure of the human galectin-3 CRD in complex with a 3'-derivative of N-Acetyllactosamine

Released:
DOI: 10.2210/pdb1kjr/pdb
PDB entry 1kjr coloured by chain, front view.
PDB entry 1kjr coloured by chain, side view.
PDB entry 1kjr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural and thermodynamic studies on cation-Pi interactions in lectin-ligand complexes: high-affinity galectin-3 inhibitors through fine-tuning of an arginine-arene interaction.
Sörme P, Arnoux P, Kahl-Knutsson B, Leffler H, Rini JM, Nilsson UJ
J Am Chem Soc 127 1737-43 (2005)
PMID: 15701008

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-538773 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Galectin-3 Chain: A
Molecule details ›
Chain: A
Length: 146 amino acids
Theoretical weight: 16.37 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P17931 (Residues: 105-250; Coverage: 58%)
Gene names: LGALS3, MAC2
Sequence domains: Galactoside-binding lectin
Structure domains: Jelly Rolls

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, GAL
Carbohydrate polymer
2 bound ligands:
Ligand BEK 1 x BEK
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE F2
Spacegroup: P212121
Unit cell:
a: 37.6Å b: 58.4Å c: 64Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.183 0.182 0.212
Expression system: Escherichia coli

Quick links

Citations

16 review citations

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
15 more

9 mentions without citation

Protein flexibility and conformational entropy in ligand design targeting the carbohydrate recognition domain of galectin-3.
Diehl et al. (2010)
8 more