Crystal structure of the ferric enterobactin esterase (pfee) MUTANT(S157A) from pseudomonas aeruginosa in presence of enterobactin

Structure

x-ray diffraction · 2 distinct chains · 33% helix, 25% strand (DSSP).

Ligands and binding sites

• DBS · 2-(2,3-dihydroxy-benzoylamino)-3-hydroxy-propionic acid · ligand · chains A
• EB4 · N,N',N''-[(3S,7S,11S)-2,6,10-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris(2,3-dihydroxybenzamide) · ligand · chains B
• FE · Fe (III) ion · metal · 2 copies · chains A, B
• NO3 · Nitrate ion · ion · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 5 copies · chains B

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 944 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 6GI1 · Crystal structure of the ferric enterobactin esterase (pfeE) mutant(S157A) from… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9I0F2 · AlphaFold monomer V2.0 prediction for IRON(III) enterobactin esterase (Q9I0F2) · a predicted model of the same protein · chain B against A, 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 Q9I0F2
• Elsewhere: RCSB PDB 6GI1 · PDBe 6GI1 · UniProt Q9I0F2