› 6sp5

X-ray diffraction
1.6Å resolution

Structure of hyperstable haloalkane dehalogenase variant DhaA115

Released:
DOI: 10.2210/pdb6sp5/pdb
PDB entry 6sp5 coloured by chain, front view.
PDB entry 6sp5 coloured by chain, side view.
PDB entry 6sp5 coloured by chain, top view.
Source organism: Rhodococcus rhodochrous
Primary publication:
Decoding the intricate network of molecular interactions of a hyperstable engineered biocatalyst.
Markova K, Chmelova K, Marques SM, Carpentier P, Bednar D, Damborsky J, Marek M
Chem Sci 11 11162-11178 (2020)
PMID: 34094357

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:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-141208 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Haloalkane dehalogenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 291 amino acids
Theoretical weight: 33.4 KDa
Source organism: Rhodococcus rhodochrous
Expression system: Escherichia coli
UniProt:
  • Canonical: P0A3G2 (Residues: 3-293; Coverage: 99%)
Gene name: dhaA
Sequence domains: alpha/beta hydrolase fold

Ligands and Environments

3 bound ligands:
Ligand B3P 2 x B3P
Ligand SCN 6 x SCN
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: P21
Unit cell:
a: 70.188Å b: 68.121Å c: 83.916Å
α: 90° β: 104.82° γ: 90°
R-values:
R R work R free
0.159 0.158 0.178
Expression system: Escherichia coli

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Citations

1 review citation

Learning Strategies in Protein Directed Evolution.
Cadet et al. (2022)
2 other articles

3 mentions without citation

Machine Learning-Guided Protein Engineering.
Kouba et al. (2023)
2 more