Structural insight into divalent galactoside binding to pseudomonas aeruginosa lectin leca

Structure

x-ray diffraction · 1 distinct chain · 2% helix, 45% strand (DSSP).

Ligands and binding sites

• 4J9 · (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] · ligand · 2 copies · chains A, B, C, D
• CA · Calcium ion · metal · 4 copies · chains A, B, C, D

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

3 interfaces between chains.

• C–D · 1072 Ų buried · 8 hydrogen bonds · protein-protein
• A–B · 1066 Ų buried · 8 hydrogen bonds · protein-protein
• A–D · 133 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 4YWA · Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA · the same entry in another collection · chain A against A, TM-score 1.00
• Q05097 · AlphaFold monomer V2.0 prediction for pa-I galactophilic lectin (Q05097) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 Q05097
• Elsewhere: RCSB PDB 4YWA · PDBe 4YWA · UniProt Q05097