› 4de1

X-ray diffraction
1.26Å resolution

CTX-M-9 class A beta-lactamase complexed with compound 18

Released:
DOI: 10.2210/pdb4de1/pdb
PDB entry 4de1 coloured by chain, front view.
PDB entry 4de1 coloured by chain, side view.
PDB entry 4de1 coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Structure-based design of potent and ligand-efficient inhibitors of CTX-M class A β-lactamase.
Nichols DA, Jaishankar P, Larson W, Smith E, Liu G, Beyrouthy R, Bonnet R, Renslo AR, Chen Y
J Med Chem 55 2163-72 (2012)
PMID: 22296601

Function and Biology Details

Reaction catalysed: 
A beta-lactam + H(2)O = a substituted beta-amino acid
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-192212 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chains: A, B
Molecule details ›
Chains: A, B
Length: 263 amino acids
Theoretical weight: 27.96 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9L5C8 (Residues: 29-291; Coverage: 100%)
Gene names: RCS51_P0174, bla CTX-M-9, blaCTX-M-9, blaCTX-M-9a, blaCTX-M-9b
Sequence domains:
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

2 bound ligands:
Ligand 0J6 3 x 0J6
Ligand DMS 2 x DMS
1 modified residue:
Ligand PCA 2 x PCA

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P21
Unit cell:
a: 45.166Å b: 106.567Å c: 47.825Å
α: 90° β: 101.86° γ: 90°
R-values:
R R work R free
0.125 0.123 0.163
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Fragment-based screening by protein crystallography: successes and pitfalls.
Chilingaryan et al. (2012)
1 more

6 mentions without citation

Tetrazoles via Multicomponent Reactions.
Neochoritis et al. (2019)
5 more