› 6xt8

X-ray diffraction
1.7Å resolution

Crystal structure of haloalkane dehalogenase variant DhaA115 domain-swapped dimer type-2

Released:
DOI: 10.2210/pdb6xt8/pdb
PDB entry 6xt8 coloured by chain, front view.
PDB entry 6xt8 coloured by chain, side view.
PDB entry 6xt8 coloured by chain, top view.
Source organism: synthetic construct
Primary publication:
Computational Enzyme Stabilization Can Affect Folding Energy Landscapes and Lead to Catalytically Enhanced Domain-Swapped Dimers
Markova K, Kunka A, Chmelova K, Havlasek M, Babkova P, Marques SM, Vasina M, Planas-Iglesias J, Chaloupkova R, Bednar D, Prokop Z, Damborsky J, Marek M
ACS Catalysis 11 12864-12885 (2021)

Function and Biology Details

Reaction catalysed: 
1-haloalkane + H(2)O = a primary alcohol + halide
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-141209 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Haloalkane dehalogenase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 299 amino acids
Theoretical weight: 34.45 KDa
Source organism: synthetic construct
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A3G2 (Residues: 1-293; Coverage: 100%)
Gene name: dhaA
Sequence domains: alpha/beta hydrolase fold

Ligands and Environments

4 bound ligands:
Ligand CL 4 x CL
Ligand GOL 7 x GOL
Ligand PG4 1 x PG4
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P21
Unit cell:
a: 44.9Å b: 164.613Å c: 92.736Å
α: 90° β: 100.92° γ: 90°
R-values:
R R work R free
0.186 0.185 0.215
Expression system: Escherichia coli

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