› 6zak

X-ray diffraction
1.54Å resolution

Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.

Released:
DOI: 10.2210/pdb6zak/pdb
PDB entry 6zak coloured by chain, front view.
PDB entry 6zak coloured by chain, side view.
PDB entry 6zak coloured by chain, top view.
Source organism: Aspergillus nidulans FGSC A4
Entry authors: Rabe P, Kamps JJAG, Sutherlin K, Pharm C, McDonough MA, Leissing TM, Aller P, Butryn A, Linyard J, Lang P, Brem J, Fuller FD, Batyuk A, Hunter MS, Pettinati I, Clifton IJ, Alonso-Mori R, Gul S, Young I, Kim I, Bhowmick A, ORiordan L, Brewster AS, Claridge TDW, Sauter NK, Yachandra V, Yano J, Kern JF, Orville AM, Schofield CJ

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 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 FGSC A4
Expression system: Escherichia coli
UniProt:
  • Canonical: P05326 (Residues: 1-331; Coverage: 100%)
Gene names: AN2622, ipnA, ips
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand SO4 1 x SO4
Ligand ACV 1 x ACV
Ligand VVO 1 x VVO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SACLA BEAMLINE BL2
Spacegroup: P212121
Unit cell:
a: 41.79Å b: 75.564Å c: 101.724Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.197 0.226
Expression system: Escherichia coli

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