5AJB: X-ray Structure Of The Rsl Lectin In Complex With Lewis X Tetrasaccahride

Citation:
Abstract
Histo-blood group epitopes are fucosylated branched oligosaccharides with well-defined conformations in solution that are recognized by receptors, such as lectins from pathogens. We report here the results of a series of experimental and computational endeavors revealing the unusual distortion of histo-blood group antigens by bacterial and fungal lectins. The Lewis x trisaccharide adopts a rigid closed conformation in solution, while crystallography and molecular dynamics reveal several higher energy open conformations when bound to the Ralstonia solanacearum lectin, which is in agreement with thermodynamic and kinetic measurements. Extensive molecular dynamics simulations confirm rare transient Le(x) openings in solution, frequently assisted by distortion of the central N-acetyl-glucosamine ring. Additional directed molecular dynamic trajectories revealed the role of a conserved tryptophan residue in guiding the fucose into the binding site. Our findings show that conformational adaptation of oligosaccharides is of paramount importance in cell recognition and should be considered when designing anti-infective glyco-compounds.
PDB ID: 5AJBDownload
MMDB ID: 136951
PDB Deposition Date: 2015/2/20
Updated in MMDB: 2016/08
Experimental Method:
x-ray diffraction
Resolution: 1.8  Å
Source Organism:
Similar Structures:
Biological Unit for 5AJB: trimeric; determined by author and by software (PISA)
Molecular Components in 5AJB
Label Count Molecule
Proteins (3 molecules)
3
Lectin
Molecule annotation
Chemicals (18 molecules)
1
6
2
6
3
5
4
1
* Click molecule labels to explore molecular sequence information.

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