› 6g9s

X-ray diffraction
2Å resolution

Structural basis for the inhibition of E. coli PBP2

Released:
DOI: 10.2210/pdb6g9s/pdb
PDB entry 6g9s coloured by chain, front view.
PDB entry 6g9s coloured by chain, side view.
PDB entry 6g9s coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design.
Levy N, Bruneau JM, Le Rouzic E, Bonnard D, Le Strat F, Caravano A, Chevreuil F, Barbion J, Chasset S, Ledoussal B, Moreau F, Ruff M
J Med Chem 62 4742-4754 (2019)
PMID: 30995398

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-142334 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidoglycan D,D-transpeptidase MrdA Chain: A
Molecule details ›
Chain: A
Length: 582 amino acids
Theoretical weight: 65.08 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P0AD65 (Residues: 52-633; Coverage: 92%)
Gene names: JW0630, b0635, mrdA, pbpA
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand ET5 1 x ET5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: C2221
Unit cell:
a: 126.303Å b: 182.806Å c: 75.561Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.217 0.216 0.26
Expression system: Escherichia coli BL21

Quick links

Citations

4 review citations

Fighting antibiotic resistance-strategies and (pre)clinical developments to find new antibacterials.
Walesch et al. (2023)
3 more

3 mentions without citation

Copper(II) Schiff base complex derived from salen ligand: structural investigation, Hirshfeld surface analysis, anticancer and anti-SARS-CoV-2.
Kumar et al. (2023)
2 more