› 2osf

X-ray diffraction
1.6Å resolution

Inhibition of Carbonic Anhydrase II by Thioxolone: A Mechanistic and Structural Study

Released:
DOI: 10.2210/pdb2osf/pdb
PDB entry 2osf coloured by chain, front view.
PDB entry 2osf coloured by chain, side view.
PDB entry 2osf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Inhibition of carbonic anhydrase II by thioxolone: a mechanistic and structural study.
Barrese AA, Genis C, Fisher SZ, Orwenyo JN, Kumara MT, Dutta SK, Phillips E, Kiddle JJ, Tu C, Silverman DN, Govindasamy L, Agbandje-McKenna M, McKenna R, Tripp BC
Biochemistry 47 3174-84 (2008)
PMID: 18266323

Function and Biology Details

Reactions catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Urea = cyanamide + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 2 Chain: A
Molecule details ›
Chain: A
Length: 259 amino acids
Theoretical weight: 29.16 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00918 (Residues: 2-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

3 bound ligands:
Ligand ZN 1 x ZN
Ligand TH0 1 x TH0
Ligand S24 1 x S24
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P21
Unit cell:
a: 42.751Å b: 41.705Å c: 72.877Å
α: 90° β: 104.65° γ: 90°
R-values:
R R work R free
0.164 0.164 0.211

Quick links

Citations

3 review citations

Advances in structure-based drug discovery of carbonic anhydrase inhibitors.
Supuran CT. (2017)
2 more

2 mentions without citation

Bidentate Zinc chelators for alpha-carbonic anhydrases that produce a trigonal bipyramidal coordination geometry.
Schulze Wischeler et al. (2010)
1 more