› 3t5u

X-ray diffraction
1.75Å resolution

Crystal structure of the human carbonic anhydrase II in complex with N-hydroxy benzenesulfonamide

Released:
DOI: 10.2210/pdb3t5u/pdb
PDB entry 3t5u coloured by chain, front view.
PDB entry 3t5u coloured by chain, side view.
PDB entry 3t5u coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of N-substituted benzenesulfonamides to human isoform II.
Di Fiore A, Maresca A, Alterio V, Supuran CT, De Simone G
Chem Commun (Camb) 47 11636-8 (2011)
PMID: 21952494

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: 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

4 bound ligands:
Ligand ZN 1 x ZN
Ligand A09 4 x A09
Ligand GOL 1 x GOL
Ligand MBO 1 x MBO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU
Spacegroup: P21
Unit cell:
a: 42.26Å b: 41.54Å c: 72.09Å
α: 90° β: 104.43° γ: 90°
R-values:
R R work R free
0.171 0.171 0.183

Quick links

Citations

2 review citations

Exploiting the hydrophobic and hydrophilic binding sites for designing carbonic anhydrase inhibitors.
De Simone et al. (2013)
1 more

2 mentions without citation

Carbon- versus sulphur-based zinc binding groups for carbonic anhydrase inhibitors?
Supuran CT. (2018)
1 more