› 6sp6

X-ray diffraction
1.1Å resolution

Ultra-high Resolution Crystal Structure of the CTX-M-15 Extended-Spectrum beta-Lactamase in Complex with Taniborbactam (VNRX-5133)

Released:
DOI: 10.2210/pdb6sp6/pdb
PDB entry 6sp6 coloured by chain, front view.
PDB entry 6sp6 coloured by chain, side view.
PDB entry 6sp6 coloured by chain, top view.
Source organism: Escherichia coli
Primary publication:
Discovery of Taniborbactam (VNRX-5133): A Broad-Spectrum Serine- and Metallo-β-lactamase Inhibitor for Carbapenem-Resistant Bacterial Infections.
Liu B, Trout REL, Chu GH, McGarry D, Jackson RW, Hamrick JC, Daigle DM, Cusick SM, Pozzi C, De Luca F, Benvenuti M, Mangani S, Docquier JD, Weiss WJ, Pevear DC, Xerri L, Burns CJ
J Med Chem 63 2789-2801 (2020)
PMID: 31765155

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-103955 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chain: A
Molecule details ›
Chain: A
Length: 262 amino acids
Theoretical weight: 28.01 KDa
Source organism: Escherichia coli
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: A0A223A5J4 (Residues: 11-272; Coverage: 96%)
Gene name: blactx-m-15
Sequence domains:

Ligands and Environments

4 bound ligands:
Ligand SO4 5 x SO4
Ligand KJK 1 x KJK
Ligand EDO 2 x EDO
Ligand PGE 1 x PGE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-1
Spacegroup: P212121
Unit cell:
a: 44.558Å b: 45.719Å c: 117.219Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.103 0.102 0.121
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

26 review citations

The urgent need for metallo-β-lactamase inhibitors: an unattended global threat.
Mojica et al. (2022)
25 more

4 mentions without citation

Structural Comparisons of Cefotaximase (CTX-M-ase) Sub Family 1.
Shurina et al. (2021)
3 more