› 3grj

X-ray diffraction
2.49Å resolution

AmpC beta-lactamase in complex with Fragment-based Inhibitor

Released:
DOI: 10.2210/pdb3grj/pdb
PDB entry 3grj coloured by chain, front view.
PDB entry 3grj coloured by chain, side view.
PDB entry 3grj coloured by chain, top view.
Source organism: Escherichia coli K-12
Primary publication:
Docking for fragment inhibitors of AmpC beta-lactamase.
Teotico DG, Babaoglu K, Rocklin GJ, Ferreira RS, Giannetti AM, Shoichet BK
Proc Natl Acad Sci U S A 106 7455-60 (2009)
PMID: 19416920

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

4 bound ligands:
Ligand PO4 6 x PO4
Ligand G14 3 x G14
Ligand PEG 3 x PEG
Ligand DMS 3 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: C2
Unit cell:
a: 117.508Å b: 76.811Å c: 98.005Å
α: 90° β: 116.66° γ: 90°
R-values:
R R work R free
0.196 0.193 0.252
Expression system: Escherichia coli

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Citations

13 review citations

Docking Screens for Novel Ligands Conferring New Biology.
Irwin et al. (2016)
12 more

2 mentions without citation

Docking for fragment inhibitors of AmpC beta-lactamase.
Teotico et al. (2009)
1 more