› 4ww8

X-ray diffraction
1.42Å resolution

Crystal structure of human carbonic anhydrase isozyme XII with 4-Propylthiobenzenesulfonamide

Released:
DOI: 10.2210/pdb4ww8/pdb
PDB entry 4ww8 coloured by chain, front view.
PDB entry 4ww8 coloured by chain, side view.
PDB entry 4ww8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Zubrienė A, Smirnovienė J, Smirnov A, Morkūnaitė V, Michailovienė V, Jachno J, Juozapaitienė V, Norvaišas P, Manakova E, Gražulis S, Matulis D
Biophys Chem 205 51-65 (2015)
PMID: 26079542

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 BL21(DE3)
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 EDO 13 x EDO
Ligand VD9 4 x VD9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Spacegroup: P21
Unit cell:
a: 77.313Å b: 74.26Å c: 91.57Å
α: 90° β: 108.66° γ: 90°
R-values:
R R work R free
0.175 0.172 0.205
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Thermodynamic, kinetic, and structural parameterization of human carbonic anhydrase interactions toward enhanced inhibitor design.
Linkuvienė et al. (2018)
1 more

6 mentions without citation

Umbelliferone and Its Synthetic Derivatives as Suitable Molecules for the Development of Agents with Biological Activities: A Review of Their Pharmacological and Therapeutic Potential.
Kornicka et al. (2023)
5 more