› 4q6e

X-ray diffraction
1.12Å resolution

Crystal structure of human carbonic anhydrase isozyme II with 4-{[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzene-1-sulfonamide

Released:
DOI: 10.2210/pdb4q6e/pdb
PDB entry 4q6e coloured by chain, front view.
PDB entry 4q6e coloured by chain, side view.
PDB entry 4q6e coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
4-amino-substituted benzenesulfonamides as inhibitors of human carbonic anhydrases.
Rutkauskas K, Zubrienė A, Tumosienė I, Kantminienė K, Kažemėkaitė M, Smirnov A, Kazokaitė J, Morkūnaitė V, Čapkauskaitė E, Manakova E, Gražulis S, Beresnevičius ZJ, Matulis D
OpenAccess logo Molecules 19 17356-80 (2014)
PMID: 25353386

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-133681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 2 Chain: A
Molecule details ›
Chain: A
Length: 260 amino acids
Theoretical weight: 29.29 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

4 bound ligands:
Ligand ZN 1 x ZN
Ligand BCN 1 x BCN
Ligand DMS 2 x DMS
Ligand KR5 1 x KR5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Spacegroup: P21
Unit cell:
a: 42.237Å b: 41.241Å c: 72.189Å
α: 90° β: 104.3° γ: 90°
R-values:
R R work R free
0.133 0.13 0.158
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 review citations

Immunogenicity of necrotic cell death.
Gamrekelashvili et al. (2015)
1 more

2 mentions without citation

Amino Acids as Building Blocks for Carbonic Anhydrase Inhibitors.
Chiaramonte et al. (2018)
1 more