› 4df6

X-ray diffraction
2.29Å resolution

Crystal Structure of the inhibitor NXL104 Covalent Adduct with TB B-lactamase

Released:
DOI: 10.2210/pdb4df6/pdb
PDB entry 4df6 coloured by chain, front view.
PDB entry 4df6 coloured by chain, side view.
PDB entry 4df6 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
NXL104 irreversibly inhibits the β-lactamase from Mycobacterium tuberculosis.
Xu H, Hazra S, Blanchard JS
Biochemistry 51 4551-7 (2012)
PMID: 22587688

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-161732 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chain: A
Molecule details ›
Chain: A
Length: 265 amino acids
Theoretical weight: 28.27 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WKD3 (Residues: 43-307; Coverage: 97%)
Gene names: MTCY49.07c, Rv2068c, blaA, blaC
Sequence domains:
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

2 bound ligands:
Ligand PO4 2 x PO4
Ligand NXL 1 x NXL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X29A
Spacegroup: P212121
Unit cell:
a: 49.96Å b: 68.004Å c: 75.705Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.173 0.264
Expression system: Escherichia coli

Quick links

Citations

10 review citations

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

7 mentions without citation

NXL104 irreversibly inhibits the β-lactamase from Mycobacterium tuberculosis.
Xu et al. (2012)
6 more