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

• G0P · N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide · ligand · 4 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

6 interfaces between chains.

• A–C · 1093 Ų buried · 9 hydrogen bonds · protein-protein
• B–D · 1091 Ų buried · 9 hydrogen bonds · protein-protein
• C–D · 390 Ų buried · 10 hydrogen bonds · protein-protein
• A–B · 381 Ų buried · 11 hydrogen bonds · protein-protein
• A–D · 250 Ų buried · 6 hydrogen bonds · protein-protein

Compared structures

• 4YW6 · 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 4YW6 · PDBe 4YW6 · UniProt Q05097