› 4uaa

X-ray diffraction
0.86Å resolution

CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution

Released:
DOI: 10.2210/pdb4uaa/pdb
PDB entry 4uaa coloured by chain, front view.
PDB entry 4uaa coloured by chain, side view.
PDB entry 4uaa coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography.
Nichols DA, Hargis JC, Sanishvili R, Jaishankar P, Defrees K, Smith EW, Wang KK, Prati F, Renslo AR, Woodcock HL, Chen Y
J Am Chem Soc 137 8086-95 (2015)
PMID: 26057252

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-124843 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chains: A, B
Molecule details ›
Chains: A, B
Length: 263 amino acids
Theoretical weight: 27.98 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: H6UQI0 (Residues: 23-284; Coverage: 100%)
Gene name: CTX-M-14
Sequence domains:
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

2 bound ligands:
Ligand 3GK 4 x 3GK
Ligand PO4 4 x PO4
1 modified residue:
Ligand PCA 2 x PCA

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P21
Unit cell:
a: 44.968Å b: 106.692Å c: 47.664Å
α: 90° β: 102.08° γ: 90°
R-values:
R R work R free
0.121 0.121 0.134
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

β-Lactamases and β-Lactamase Inhibitors in the 21st Century.
Tooke et al. (2019)
2 more

4 mentions without citation

Low barrier hydrogen bonds in protein structure and function.
Kemp et al. (2021)
3 more