Crystal structure of the ferric enterobactin esterase (pfee) MUTANT(S157A) from pseudomonas aeruginosa in complex with tris- catechol vector

Structure

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

Ligands and binding sites

• 8SW · ~{N}-[2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanylidene-3-(prop-2-ynylamino)propyl]amino]-3-oxidanylidene-propyl]amino]-2-oxidanylidene-ethyl]-2,3-bis(oxidanyl)benzamide · ligand · 2 copies · chains A, 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 · 4 copies · chains A, 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 · 950 Ų buried · 15 hydrogen bonds · protein-protein

Compared structures

• 6GI2 · 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 6GI2 · PDBe 6GI2 · UniProt Q9I0F2