› 8au8

X-ray diffraction
1.58Å resolution

Xenobiotic reductase A from P. putida in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate

Released:
DOI: 10.2210/pdb8au8/pdb
PDB entry 8au8 coloured by chain, front view.
PDB entry 8au8 coloured by chain, side view.
PDB entry 8au8 coloured by chain, top view.
Source organism: Pseudomonas putida
Primary publication:
Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines.
Breukelaar WB, Polidori N, Singh A, Daniel B, Glueck SM, Gruber K, Kroutil W
OpenAccess logo ACS Catal 13 2610-2618 (2023)
PMID: 36846821

Function and Biology Details

Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-193119 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
NADH:flavin oxidoreductase/NADH oxidase N-terminal domain-containing protein Chains: A, B
Molecule details ›
Chains: A, B
Length: 371 amino acids
Theoretical weight: 40.96 KDa
Source organism: Pseudomonas putida
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9R9V9 (Residues: 1-363; Coverage: 100%)
Gene name: xenA
Sequence domains: NADH:flavin oxidoreductase / NADH oxidase family

Ligands and Environments

6 bound ligands:
Ligand FMN 2 x FMN
Ligand O8I 3 x O8I
Ligand PEG 3 x PEG
Ligand CL 2 x CL
Ligand MPD 2 x MPD
Ligand PG4 1 x PG4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-3
Spacegroup: P21212
Unit cell:
a: 84.165Å b: 157.966Å c: 57.614Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.164 0.164 0.189
Expression system: Escherichia coli BL21(DE3)

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