› 4wr7

X-ray diffraction
1.5Å resolution

Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide.

Released:
DOI: 10.2210/pdb4wr7/pdb
PDB entry 4wr7 coloured by chain, front view.
PDB entry 4wr7 coloured by chain, side view.
PDB entry 4wr7 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

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 analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133680 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 260 amino acids
Theoretical weight: 28.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00915 (Residues: 3-261; Coverage: 99%)
Gene name: CA1
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

5 bound ligands:
Ligand ZN 2 x ZN
Ligand 3TV 2 x 3TV
Ligand PEG 1 x PEG
Ligand ACT 2 x ACT
Ligand EDO 2 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Spacegroup: P212121
Unit cell:
a: 62.353Å b: 72.034Å c: 121.11Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.199 0.195 0.232
Expression system: Escherichia coli BL21(DE3)

Quick links

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

Novel Sulfamide-Containing Compounds as Selective Carbonic Anhydrase I Inhibitors.
Berrino et al. (2017)
5 more