› 4ob2

X-ray diffraction
1.52Å resolution

Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking

Released:
DOI: 10.2210/pdb4ob2/pdb
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PDB entry 4ob2 coloured by chain, front view.
PDB entry 4ob2 coloured by chain, side view.
PDB entry 4ob2 coloured by chain, top view.
Source organism: Pseudonocardia thermophila
Primary publication:
The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
Martinez S, Wu R, Sanishvili R, Liu D, Holz R
OpenAccess logo J Am Chem Soc 136 1186-9 (2014)
PMID: 24383915

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 analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-181955 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Cobalt-containing nitrile hydratase subunit alpha Chain: A
Molecule details ›
Chain: A
Length: 209 amino acids
Theoretical weight: 23.9 KDa
Source organism: Pseudonocardia thermophila
Expression system: Escherichia coli
UniProt:
  • Canonical: Q7SID2 (Residues: 2-204; Coverage: 100%)
Sequence domains: Nitrile hydratase, alpha chain
Structure domains: Nitrile hydratase alpha /Thiocyanate hydrolase gamma
Cobalt-containing nitrile hydratase subunit beta Chain: B
Molecule details ›
Chain: B
Length: 233 amino acids
Theoretical weight: 26.58 KDa
Source organism: Pseudonocardia thermophila
Expression system: Escherichia coli
UniProt:
  • Canonical: Q7SID3 (Residues: 1-233; Coverage: 100%)
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand BUB 1 x BUB
Ligand CO 1 x CO
Ligand GOL 8 x GOL
Ligand MOH 24 x MOH
1 modified residue:
Ligand CSD 1 x CSD

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 23-ID-B
Spacegroup: P3221
Unit cell:
a: 65.601Å b: 65.601Å c: 185.658Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.153 0.152 0.183
Expression system: Escherichia coli

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Citations

6 review citations

Redox Signaling by Reactive Electrophiles and Oxidants.
Parvez et al. (2018)
5 more

1 mention without citation

Multiple States of Nitrile Hydratase from Rhodococcus equi TG328-2: Structural and Mechanistic Insights from Electron Paramagnetic Resonance and Density Functional Theory Studies.
Stein et al. (2017)

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