› 4gdb

X-ray diffraction
1.84Å resolution

SHV-1 in complex with 4H-pyrazolo[1,5-c][1,3]thiazole containing penem inhibitor

Released:
DOI: 10.2210/pdb4gdb/pdb
PDB entry 4gdb coloured by chain, front view.
PDB entry 4gdb coloured by chain, side view.
PDB entry 4gdb coloured by chain, top view.
Source organism: Klebsiella pneumoniae
Primary publication:
Structures of SHV-1 β-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation.
Ke W, Pattanaik P, Bethel CR, Sheri A, Buynak JD, Bonomo RA, van den Akker F
OpenAccess logo PLoS One 7 e49035 (2012)
PMID: 23145056

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 17O 1 x 17O
Ligand MA4 2 x MA4
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 49.58Å b: 55.502Å c: 85.797Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.189 0.187 0.234
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Exploring Additional Dimensions of Complexity in Inhibitor Design for Serine β-Lactamases: Mechanistic and Intra- and Inter-molecular Chemistry Approaches.
van den Akker et al. (2018)
1 more

1 mention without citation

Structures of SHV-1 β-lactamase with penem and penam sulfone inhibitors that form cyclic intermediates stabilized by carbonyl conjugation.
Ke et al. (2012)