› 4jxs

X-ray diffraction
1.9Å resolution

X-ray crystal structure of AmpC beta-lactamase from E. coli in complex with a non-covalent inhibitor 3-[(4-CARBOXYBENZYL)SULFAMOYL]THIOPHENE-2-CARBOXYLIC ACID (compound 4)

Released:
DOI: 10.2210/pdb4jxs/pdb
PDB entry 4jxs coloured by chain, front view.
PDB entry 4jxs coloured by chain, side view.
PDB entry 4jxs coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Structure-based efforts to optimize a non-β-lactam inhibitor of AmpC β-lactamase.
Hendershot JM, Mishra UJ, Smart RP, Schroeder W, Powers RA
Bioorg Med Chem 22 3351-9 (2014)
PMID: 24835785

Function and Biology Details

Reaction catalysed: 
A beta-lactam + H(2)O = a substituted beta-amino acid
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assemblies composition:
monomeric
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133600 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chains: A, B
Molecule details ›
Chains: A, B
Length: 358 amino acids
Theoretical weight: 39.59 KDa
Source organism: Escherichia coli K-12
Expression system: Escherichia coli
UniProt:
  • Canonical: P00811 (Residues: 20-377; Coverage: 100%)
Gene names: JW4111, ampA, ampC, b4150
Sequence domains: Beta-lactamase
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

2 bound ligands:
Ligand PO4 2 x PO4
Ligand 18U 1 x 18U
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: C2
Unit cell:
a: 118.43Å b: 76.711Å c: 97.559Å
α: 90° β: 115.61° γ: 90°
R-values:
R R work R free
0.171 0.169 0.212
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Class C β-Lactamases: Molecular Characteristics.
Philippon et al. (2022)
2 other articles

3 mentions without citation

Diversity-guided Lamarckian random drift particle swarm optimization for flexible ligand docking.
Li et al. (2020)
2 more