› 6uqt

X-ray diffraction
1.25Å resolution

Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors

Released:
DOI: 10.2210/pdb6uqt/pdb
PDB entry 6uqt coloured by chain, front view.
PDB entry 6uqt coloured by chain, side view.
PDB entry 6uqt coloured by chain, top view.
Source organism: Pseudomonas aeruginosa
Primary publication:
Serendipitous discovery of aryl boronic acids as β-lactamase inhibitors.
Yang SW, Pan J, Root Y, Scapin G, Xiao L, Su J
Bioorg Med Chem Lett 30 126795 (2020)
PMID: 31759850

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-150279 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase Chain: A
Molecule details ›
Chain: A
Length: 375 amino acids
Theoretical weight: 41.02 KDa
Source organism: Pseudomonas aeruginosa
Expression system: Escherichia coli
UniProt:
  • Canonical: P24735 (Residues: 27-397; Coverage: 100%)
Gene names: PA4110, ampC
Sequence domains: Beta-lactamase

Ligands and Environments

2 bound ligands:
Ligand QFS 1 x QFS
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 44.773Å b: 71.398Å c: 105.073Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.161 0.16 0.173
Expression system: Escherichia coli

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Citations

2 review citations

Boronic Acids and Their Derivatives in Medicinal Chemistry: Synthesis and Biological Applications.
Silva et al. (2020)
1 more