Structural insight into divalent galactoside binding to pseudomonas aeruginosa lectin leca

Structure

x-ray diffraction · 2 distinct chains · 3% helix, 49% strand (DSSP).

Ligands and binding sites

• 4J0 · (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-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] · ligand · 2 copies · chains C, I, P
• GAL · beta-D-galactopyranose · sugar · 12 copies · chains A, B, D, E, F, G, H, J, K, L, N, O
• CA · Calcium ion · metal · 16 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P

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

Pockets

20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Interfaces

33 interfaces between chains.

• A–M · 1074 Ų buried · 13 hydrogen bonds · protein-protein
• N–O · 1049 Ų buried · 11 hydrogen bonds · protein-protein
• F–I · 1047 Ų buried · 11 hydrogen bonds · protein-protein
• H–K · 1026 Ų buried · 13 hydrogen bonds · protein-protein
• B–C · 965 Ų buried · 11 hydrogen bonds · protein-protein

Compared structures

• 4YW7 · Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA · the same entry in another collection · chain P against P, TM-score 1.00

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 4YW7 · PDBe 4YW7 · UniProt Q05097