› 4qjw

X-ray diffraction
1.55Å resolution

Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor

Released:
DOI: 10.2210/pdb4qjw/pdb
PDB entry 4qjw coloured by chain, front view.
PDB entry 4qjw coloured by chain, side view.
PDB entry 4qjw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Functionalization of fluorinated benzenesulfonamides and their inhibitory properties toward carbonic anhydrases.
Dudutienė V, Zubrienė A, Smirnov A, Timm DD, Smirnovienė J, Kazokaitė J, Michailovienė V, Zakšauskas A, Manakova E, Gražulis S, Matulis D
ChemMedChem 10 662-87 (2015)
PMID: 25758852

Function and Biology Details

Reaction catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-129005 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 12 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 263 amino acids
Theoretical weight: 29.92 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O43570 (Residues: 30-291; Coverage: 79%)
Gene name: CA12
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

3 bound ligands:
Ligand ZN 4 x ZN
Ligand WWO 4 x WWO
Ligand EDO 7 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: EMBL/DESY, HAMBURG BEAMLINE X11
Spacegroup: P1
Unit cell:
a: 46.501Å b: 66.762Å c: 80.466Å
α: 81.57° β: 84.21° γ: 86.66°
R-values:
R R work R free
0.188 0.185 0.222
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Reconsidering anion inhibitors in the general context of drug design studies of modulators of activity of the classical enzyme carbonic anhydrase.
Nocentini et al. (2021)
1 more

3 mentions without citation

Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
Smirnov et al. (2018)
2 more