› 4cjn

X-ray diffraction
1.95Å resolution

Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand

Released:
DOI: 10.2210/pdb4cjn/pdb
PDB entry 4cjn coloured by chain, front view.
PDB entry 4cjn coloured by chain, side view.
PDB entry 4cjn coloured by chain, top view.
Source organism: Staphylococcus aureus subsp. aureus Mu50
Primary publication:
Discovery of antibiotic (E)-3-(3-carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one.
Bouley R, Kumarasiri M, Peng Z, Otero LH, Song W, Suckow MA, Schroeder VA, Wolter WR, Lastochkin E, Antunes NT, Pi H, Vakulenko S, Hermoso JA, Chang M, Mobashery S
J Am Chem Soc 137 1738-41 (2015)
PMID: 25629446

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-102236 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Penicillin binding protein 2 prime Chains: A, B
Molecule details ›
Chains: A, B
Length: 642 amino acids
Theoretical weight: 73.29 KDa
Source organism: Staphylococcus aureus subsp. aureus Mu50
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A0J9X1X5 (Residues: 1-642; Coverage: 100%)
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand CD 4 x CD
Ligand CL 4 x CL
Ligand MUR 2 x MUR
Ligand QNZ 1 x QNZ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 81.05Å b: 103.773Å c: 186.428Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.201 0.198 0.247
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

9 review citations

New strategies for targeting and treatment of multi-drug resistant Staphylococcus aureus.
Assis et al. (2017)
8 more

18 mentions without citation

β-Lactam Resistance Mechanisms: Gram-Positive Bacteria and Mycobacterium tuberculosis.
Fisher et al. (2016)
17 more