Leca from pseudomonas aeruginosa in complex with a catechol CAS no. 67984-81-0

Structure

x-ray diffraction · 1 distinct chain · 2% helix, 49% strand (DSSP).

Ligands and binding sites

• P3K · 2,3-bis(oxidanyl)benzenecarbonitrile · ligand · 2 copies · chains A, C
• CA · Calcium ion · metal · 4 copies · chains A, B, C, D
• EDO · 1,2-ethanediol · additive · 2 copies · chains B, D
• P6G · Hexaethylene glycol · additive · chains B
• PG4 · Tetraethylene glycol · additive · chains C
• PGE · Triethylene glycol · additive

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

Pockets

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

Interfaces

6 interfaces between chains.

• C–D · 1068 Ų buried · 11 hydrogen bonds · protein-protein
• A–B · 1056 Ų buried · 11 hydrogen bonds · protein-protein
• B–C · 352 Ų buried · 8 hydrogen bonds · protein-protein
• A–D · 348 Ų buried · 9 hydrogen bonds · protein-protein
• A–C · 247 Ų buried · 5 hydrogen bonds · protein-protein

Compared structures

• 6YO3 · LecA from Pseudomonas aeruginosa in complex with a catechol CAS no. 67984-81-0 · 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 6YO3 · PDBe 6YO3 · UniProt Q05097