› 3vrk

X-ray diffraction
1.33Å resolution

Crystal Structutre of Thiobacillus thioparus THI115 Carbonyl Sulfide Hydrolase / Thiocyanate complex

Released:
DOI: 10.2210/pdb3vrk/pdb
PDB entry 3vrk coloured by chain, front view.
PDB entry 3vrk coloured by chain, side view.
PDB entry 3vrk coloured by chain, top view.
Source organism: Thiobacillus thioparus
Primary publication:
Carbonyl sulfide hydrolase from Thiobacillus thioparus strain THI115 is one of the β-carbonic anhydrase family enzymes.
Ogawa T, Noguchi K, Saito M, Nagahata Y, Kato H, Ohtaki A, Nakayama H, Dohmae N, Matsushita Y, Odaka M, Yohda M, Nyunoya H, Katayama Y
J Am Chem Soc 135 3818-25 (2013)
PMID: 23406161

Function and Biology Details

Reaction catalysed: 
Carbonyl sulfide + H(2)O = hydrogen sulfide + CO(2)
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-124719 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonyl sulfide hydrolase Chain: A
Molecule details ›
Chain: A
Length: 219 amino acids
Theoretical weight: 23.38 KDa
Source organism: Thiobacillus thioparus
Expression system: Escherichia coli
UniProt:
  • Canonical: H1AAP2 (Residues: 1-219; Coverage: 100%)
Gene name: cos
Sequence domains: Carbonic anhydrase
Structure domains: Carbonic anhydrase

Ligands and Environments

3 bound ligands:
Ligand ZN 1 x ZN
Ligand NA 1 x NA
Ligand SCN 1 x SCN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PHOTON FACTORY BEAMLINE BL-5A
Spacegroup: I422
Unit cell:
a: 90.307Å b: 90.307Å c: 105.133Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.156 0.156 0.204
Expression system: Escherichia coli

Quick links

Citations

6 review citations

Exploiting the hydrophobic and hydrophilic binding sites for designing carbonic anhydrase inhibitors.
De Simone et al. (2013)
5 more