› 1qjf

X-ray diffraction
1.4Å resolution

ISOPENICILLIN N SYNTHASE FROM ASPERGILLUS NIDULANS (Monocyclic Sulfoxide - Fe COMPLEX)

Released:
DOI: 10.2210/pdb1qjf/pdb
PDB entry 1qjf coloured by chain, front view.
PDB entry 1qjf coloured by chain, side view.
PDB entry 1qjf coloured by chain, top view.
Source organism: Aspergillus nidulans
Primary publication:
The reaction cycle of isopenicillin N synthase observed by X-ray diffraction.
Burzlaff NI, Rutledge PJ, Clifton IJ, Hensgens CM, Pickford M, Adlington RM, Roach PL, Baldwin JE
Nature 401 721-4 (1999)
PMID: 10537113

Function and Biology Details

Reaction catalysed: 
N-((5S)-5-amino-5-carboxypentanoyl)-L-cysteinyl-D-valine + O(2) = isopenicillin N + 2 H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-138628 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Isopenicillin N synthase Chain: A
Molecule details ›
Chain: A
Length: 331 amino acids
Theoretical weight: 37.56 KDa
Source organism: Aspergillus nidulans
Expression system: Escherichia coli
UniProt:
  • Canonical: P05326 (Residues: 1-331; Coverage: 100%)
Gene names: AN2622, ipnA, ips
Sequence domains:
Structure domains: B-lactam Antibiotic, Isopenicillin N Synthase; Chain

Ligands and Environments

3 bound ligands:
Ligand SO4 1 x SO4
Ligand ACS 1 x ACS
Ligand FE2 1 x FE2
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: EMBL/DESY, HAMBURG BEAMLINE BW7B
Spacegroup: P212121
Unit cell:
a: 46.777Å b: 71.186Å c: 101.251Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.131 not available 0.205
Expression system: Escherichia coli

Quick links

Citations

24 review citations

Non-heme Fe(IV)-oxo intermediates.
Krebs et al. (2007)
23 more

2 mentions without citation

Roles of 2-oxoglutarate oxygenases and isopenicillin N synthase in β-lactam biosynthesis.
Rabe et al. (2018)
1 more