› 6y6z

X-ray diffraction
1.7Å resolution

Function and Biology Details

Reaction catalysed: 
Preferential cleavage: (Ac)(2)-L-Lys-D-Ala-|-D-Ala. Also transpeptidation of peptidyl-alanyl moieties that are N-acyl substituents of D-alanine.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-124404 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidoglycan D,D-transpeptidase FtsI Chain: A
Molecule details ›
Chain: A
Length: 521 amino acids
Theoretical weight: 56.43 KDa
Source organism: Pseudomonas aeruginosa PAO1
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: G3XD46 (Residues: 50-563; Coverage: 89%)
Gene names: PA4418, ftsI, pbpB
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand OEE 1 x OEE
Ligand GOL 3 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P212121
Unit cell:
a: 69.101Å b: 83.142Å c: 90.135Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.178 0.174 0.25
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Fragment-to-Lead Medicinal Chemistry Publications in 2020.
de Esch et al. (2022)
1 more

1 mention without citation

Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion.
Kidd et al. (2020)