› 6d18

X-ray diffraction
1.35Å resolution

Crystal structure of KPC-2 complexed with compound 6

Released:
DOI: 10.2210/pdb6d18/pdb
PDB entry 6d18 coloured by chain, front view.
PDB entry 6d18 coloured by chain, side view.
PDB entry 6d18 coloured by chain, top view.
Source organism: Klebsiella pneumoniae
Primary publication:
Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
Pemberton OA, Jaishankar P, Akhtar A, Adams JL, Shaw LN, Renslo AR, Chen Y
J Med Chem 62 8480-8496 (2019)
PMID: 31483651

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 Chain: A
Molecule details ›
Chain: A
Length: 290 amino acids
Theoretical weight: 30.81 KDa
Source organism: Klebsiella pneumoniae
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9F663 (Residues: 25-293; Coverage: 100%)
Gene names: bla, kpc, kpc1
Sequence domains:

Ligands and Environments

2 bound ligands:
Ligand GTV 3 x GTV
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Unit cell:
a: 56.61Å b: 59.68Å c: 77.69Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.148 0.147 0.174
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Metallo-β-lactamases in the Age of Multidrug Resistance: From Structure and Mechanism to Evolution, Dissemination, and Inhibitor Design.
Bahr et al. (2021)
1 more

8 mentions without citation

Dynamical nonequilibrium molecular dynamics reveals the structural basis for allostery and signal propagation in biomolecular systems.
Oliveira et al. (2021)
7 more