› 4kz7

X-ray diffraction
1.43Å resolution

Crystal structure of AmpC beta-lactamase in complex with fragment 16 ((1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid)

Released:
DOI: 10.2210/pdb4kz7/pdb
PDB entry 4kz7 coloured by chain, front view.
PDB entry 4kz7 coloured by chain, side view.
PDB entry 4kz7 coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Increasing chemical space coverage by combining empirical and computational fragment screens.
Barelier S, Eidam O, Fish I, Hollander J, Figaroa F, Nachane R, Irwin JJ, Shoichet BK, Siegal G
ACS Chem Biol 9 1528-35 (2014)
PMID: 24807704

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

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133599 (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 1U5 2 x 1U5
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: C2
Unit cell:
a: 119.34Å b: 77.61Å c: 97.7Å
α: 90° β: 116.05° γ: 90°
R-values:
R R work R free
0.146 0.145 0.179
Expression system: Escherichia coli

Quick links

Citations

9 review citations

Counting on natural products for drug design.
Rodrigues et al. (2016)
8 more

2 mentions without citation

Computational analysis of the interactions of a novel cephalosporin derivative with β-lactamases.
Verdino et al. (2018)
1 more