› 4kaj

X-ray diffraction
1.95Å resolution

X-Ray Structure of the complex of Haloalkane dehalogenase HaloTag7 with HALTS, Northeast Structural Genomics Consortium (NESG) Target OR151

Released:
DOI: 10.2210/pdb4kaj/pdb
PDB entry 4kaj coloured by chain, front view.
PDB entry 4kaj coloured by chain, side view.
PDB entry 4kaj 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 Chain: A
Molecule details ›
Chain: A
Length: 307 amino acids
Theoretical weight: 35.31 KDa
Source organism: Rhodococcus sp.
Expression system: Not provided
UniProt:
  • Canonical: P0A3G3 (Residues: 3-293; Coverage: 99%)
Gene name: dhaA
Sequence domains: alpha/beta hydrolase fold
Structure domains: alpha/beta hydrolase

Ligands and Environments

5 bound ligands:
Ligand 1Q9 1 x 1Q9
Ligand MN 2 x MN
Ligand NA 2 x NA
Ligand EDO 2 x EDO
Ligand GOL 1 x GOL
1 modified residue:
Ligand MSE 9 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS BEAMLINE X4A
Spacegroup: P43212
Unit cell:
a: 63.026Å b: 63.026Å c: 164.073Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.167 0.201
Expression system: Not provided

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