Crystal structure of the lectin leca from pseudomonas aeruginosa in complex with a phenyl-epoxy-galactopyranoside

Structure

x-ray diffraction · 1 distinct chain · 2% helix, 47% strand (DSSP).

Ligands and binding sites

• 7NU · phenyl 6,7-anhydro-D-glycero-beta-D-galacto-heptopyranoside · ligand · 4 copies · chains A, B, C, D
• ETE · 2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol · ligand · chains C
• 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–B · 1044 Ų buried · 9 hydrogen bonds · protein-protein
• C–D · 990 Ų buried · 10 hydrogen bonds · protein-protein
• B–C · 381 Ų buried · 10 hydrogen bonds · protein-protein
• A–D · 380 Ų buried · 9 hydrogen bonds · protein-protein
• B–D · 247 Ų buried · 8 hydrogen bonds · protein-protein

Compared structures

• 5MIH · Crystal structure of the lectin LecA from Pseudomonas aeruginosa in complex with a… · 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 5MIH · PDBe 5MIH · UniProt Q05097