› 2d0q

X-ray diffraction
1.65Å resolution

Complex of Fe-type NHase with Cyclohexyl isocyanide, photo-activated for 1hr at 277K

Released:
DOI: 10.2210/pdb2d0q/pdb
PDB entry 2d0q coloured by chain, front view.
PDB entry 2d0q coloured by chain, side view.
PDB entry 2d0q coloured by chain, top view.
Source organism: Rhodococcus erythropolis
Entry authors: Nojiri M, Kawano Y, Hashimoto K, Kamiya N, RIKEN Structural Genomics/Proteomics Initiative (RSGI)

Function and Biology Details

Reaction catalysed: 
An aliphatic amide = a nitrile + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-146592 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nitrile hydratase subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 206 amino acids
Theoretical weight: 22.92 KDa
Source organism: Rhodococcus erythropolis
UniProt:
  • Canonical: P13448 (Residues: 2-207; Coverage: 100%)
Gene name: nthA
Sequence domains: Nitrile hydratase, alpha chain
Structure domains: Nitrile hydratase alpha /Thiocyanate hydrolase gamma
Nitrile hydratase subunit beta Chain: B
Molecule details ›
Chain: B
Length: 212 amino acids
Theoretical weight: 23.51 KDa
Source organism: Rhodococcus erythropolis
UniProt:
  • Canonical: P13449 (Residues: 1-212; Coverage: 100%)
Gene names: nha2, nthB
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand FE 1 x FE
Ligand MG 6 x MG
Ligand CYI 1 x CYI
1 modified residue:
Ligand CSD 1 x CSD

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL45XU
Spacegroup: C2
Unit cell:
a: 114.352Å b: 60.201Å c: 81.585Å
α: 90° β: 125.1° γ: 90°
R-values:
R R work R free
0.155 0.154 0.165

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