› 4jpm

X-ray diffraction
1.14Å resolution

Structure of SHV-1 beta-lactamase in complex with the 7-alkylidenecephalosporin DCM-1-10 at 1.14 Ang resolution

Released:
DOI: 10.2210/pdb4jpm/pdb
PDB entry 4jpm coloured by chain, front view.
PDB entry 4jpm coloured by chain, side view.
PDB entry 4jpm coloured by chain, top view.
Source organism: Klebsiella pneumoniae
Primary publication:
β-Lactamase inhibition by 7-alkylidenecephalosporin sulfones: allylic transposition and formation of an unprecedented stabilized acyl-enzyme.
Rodkey EA, McLeod DC, Bethel CR, Smith KM, Xu Y, Chai W, Che T, Carey PR, Bonomo RA, van den Akker F, Buynak JD
J Am Chem Soc 135 18358-69 (2013)
PMID: 24219313

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-142332 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Beta-lactamase SHV-1 Chain: A
Molecule details ›
Chain: A
Length: 286 amino acids
Theoretical weight: 31.26 KDa
Source organism: Klebsiella pneumoniae
Expression system: Escherichia coli
UniProt:
  • Canonical: P0AD64 (Residues: 1-286; Coverage: 100%)
Gene names: bla, blaSHV-1, shv1
Sequence domains:
Structure domains: DD-peptidase/beta-lactamase superfamily

Ligands and Environments

3 bound ligands:
Ligand MA4 2 x MA4
Ligand 1OG 1 x 1OG
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P212121
Unit cell:
a: 49.308Å b: 55.222Å c: 84.285Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.132 0.131 0.164
Expression system: Escherichia coli

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Citations

3 review citations

Designing Irreversible Inhibitors--Worth the Effort?
González-Bello C. (2016)
2 more