› 5cpl

X-ray diffraction
1.57Å resolution

The crystal structure of Xenobiotic reductase A (XenA) from Pseudomonas putida in complex with a nicotinamide mimic (mNH2)

Released:
DOI: 10.2210/pdb5cpl/pdb
PDB entry 5cpl coloured by chain, front view.
PDB entry 5cpl coloured by chain, side view.
PDB entry 5cpl coloured by chain, top view.
Source organism: Pseudomonas putida
Primary publication:
Better than Nature: Nicotinamide Biomimetics That Outperform Natural Coenzymes.
Knaus T, Paul CE, Levy CW, de Vries S, Mutti FG, Hollmann F, Scrutton NS
OpenAccess logo J Am Chem Soc 138 1033-9 (2016)
PMID: 26727612

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
UniProt:
  • Canonical: Q9R9V9 (Residues: 1-363; Coverage: 100%)
Gene name: xenA
Sequence domains: NADH:flavin oxidoreductase / NADH oxidase family
Structure domains: Aldolase class I

Ligands and Environments

3 bound ligands:
Ligand 536 2 x 536
Ligand FNR 2 x FNR
Ligand CA 1 x CA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Unit cell:
a: 56.8Å b: 83.82Å c: 155.88Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.137 0.135 0.16
Expression system: Escherichia coli

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Citations

15 review citations

Biocatalytic Reduction Reactions from a Chemist's Perspective.
Hollmann et al. (2021)
14 more