› 6jn3

X-ray diffraction
2.22Å resolution

Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05

Released:
DOI: 10.2210/pdb6jn3/pdb
PDB entry 6jn3 coloured by chain, front view.
PDB entry 6jn3 coloured by chain, side view.
PDB entry 6jn3 coloured by chain, top view.
Source organism: Klebsiella pneumoniae
Primary publication:
Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-β-lactamases.
Wang YL, Liu S, Yu ZJ, Lei Y, Huang MY, Yan YH, Ma Q, Zheng Y, Deng H, Sun Y, Wu C, Yu Y, Chen Q, Wang Z, Wu Y, Li GB
J Med Chem 62 7160-7184 (2019)
PMID: 31269398

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 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 265 amino acids
Theoretical weight: 28.08 KDa
Source organism: Klebsiella pneumoniae
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9F663 (Residues: 26-289; Coverage: 98%)
Gene names: bla, kpc, kpc1
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand BX6 4 x BX6
Ligand PEG 6 x PEG
Ligand ACY 7 x ACY
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P321
Unit cell:
a: 165.515Å b: 165.515Å c: 94.681Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.168 0.167 0.201
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 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)
4 more