› 8akk

X-ray diffraction
1.36Å resolution

Acyl-enzyme complex of imipenem bound to deacylation mutant KPC-2 (E166Q)

Released:
DOI: 10.2210/pdb8akk/pdb
PDB entry 8akk coloured by chain, front view.
PDB entry 8akk coloured by chain, side view.
PDB entry 8akk coloured by chain, top view.
Source organism: Klebsiella pneumoniae
Primary publication:
Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase.
Tooke CL, Hinchliffe P, Beer M, Zinovjev K, Colenso CK, Schofield CJ, Mulholland AJ, Spencer J
OpenAccess logo J Am Chem Soc 145 7166-7180 (2023)
PMID: 36972204

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-190259 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbapenem-hydrolyzing beta-lactamase KPC-2 Chain: A
Molecule details ›
Chain: A
Length: 290 amino acids
Theoretical weight: 30.81 KDa
Source organism: Klebsiella pneumoniae
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9F663 (Residues: 25-293; Coverage: 100%)
Gene names: KPC-1, KPC-2, bla, kpc, kpc1
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand ID1 1 x ID1
Ligand HIW 1 x HIW
Ligand SO4 3 x SO4
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALBA BEAMLINE XALOC
Spacegroup: P21212
Unit cell:
a: 60.662Å b: 79.482Å c: 55.945Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.156 0.154 0.18
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Drug Discovery in the Field of β-Lactams: An Academic Perspective.
Jacobs et al. (2024)
3 other articles

1 mention without citation

Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase.
Tooke et al. (2023)