› 4kac

X-ray diffraction
2.22Å resolution

X-Ray Structure of the complex HaloTag2 with HALTS. Northeast Structural Genomics Consortium (NESG) Target OR150.

Released:
DOI: 10.2210/pdb4kac/pdb
PDB entry 4kac coloured by chain, front view.
PDB entry 4kac coloured by chain, side view.
PDB entry 4kac coloured by chain, top view.
Source organism: Rhodococcus sp.
Entry authors: Kuzin A, Lew S, Neklesa TK, Noblin D, Seetharaman J, Maglaqui M, Xiao R, Kohan E, Wang H, Everett JK, Acton TB, Kornhaber G, Montelione GT, Crews CM, Hunt JF, Tong L, Northeast Structural Genomics Consortium (NESG)

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-141210 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Haloalkane dehalogenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 306 amino acids
Theoretical weight: 34.99 KDa
Source organism: Rhodococcus sp.
Expression system: Not provided
UniProt:
  • Canonical: P0A3G3 (Residues: 2-293; Coverage: 100%)
Gene name: dhaA
Sequence domains: alpha/beta hydrolase fold
Structure domains: alpha/beta hydrolase

Ligands and Environments

3 bound ligands:
Ligand 1Q9 2 x 1Q9
Ligand NH4 1 x NH4
Ligand PE4 1 x PE4
1 modified residue:
Ligand MSE 16 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: P21
Unit cell:
a: 42.846Å b: 94.984Å c: 73.587Å
α: 90° β: 93.14° γ: 90°
R-values:
R R work R free
0.178 0.175 0.244
Expression system: Not provided

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