› 4ixw

X-ray diffraction
2.47Å resolution

Halohydrin dehalogenase (HheC) bound to ethyl (2S)-oxiran-2-ylacetate

Released:
DOI: 10.2210/pdb4ixw/pdb
PDB entry 4ixw coloured by chain, front view.
PDB entry 4ixw coloured by chain, side view.
PDB entry 4ixw coloured by chain, top view.
Source organism: Agrobacterium tumefaciens
Primary publication:
Biocatalytic and structural properties of a highly engineered halohydrin dehalogenase.
Schallmey M, Floor RJ, Hauer B, Breuer M, Jekel PA, Wijma HJ, Dijkstra BW, Janssen DB
Chembiochem 14 870-81 (2013)
PMID: 23585096

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188042 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Halohydrin dehalogenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 254 amino acids
Theoretical weight: 27.84 KDa
Source organism: Agrobacterium tumefaciens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q93D82 (Residues: 1-254; Coverage: 100%)
Gene name: hheC
Sequence domains: Enoyl-(Acyl carrier protein) reductase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments

2 bound ligands:
Ligand CL 2 x CL
Ligand IXW 2 x IXW
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: P43212
Unit cell:
a: 105.13Å b: 105.13Å c: 122.17Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.267 0.214 0.274
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 review citations

Enzymatic Halogenation and Dehalogenation Reactions: Pervasive and Mechanistically Diverse.
Agarwal et al. (2017)
3 more