› 5sz7

X-ray diffraction
1.78Å resolution

Carbonic anhydrase IX-mimic in complex with 4-(3-quinolinyl)-benzenesulfonamide

Released:
DOI: 10.2210/pdb5sz7/pdb
PDB entry 5sz7 coloured by chain, front view.
PDB entry 5sz7 coloured by chain, side view.
PDB entry 5sz7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors towards Carbonic Anhydrase Isoform Specificity.
Bhatt A, Mahon BP, Cruzeiro VW, Cornelio B, Laronze-Cochard M, Ceruso M, Sapi J, Rance GA, Khlobystov AN, Fontana A, Roitberg A, Supuran CT, McKenna R
Chembiochem 18 213-222 (2017)
PMID: 27860128

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: 257 amino acids
Theoretical weight: 28.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00918 (Residues: 4-260; Coverage: 99%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

3 bound ligands:
Ligand ZN 1 x ZN
Ligand 72H 1 x 72H
Ligand DMS 4 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P21
Unit cell:
a: 41.979Å b: 41.365Å c: 72.084Å
α: 90° β: 103.67° γ: 90°
R-values:
R R work R free
0.163 0.161 0.195
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Cancer Drug Development of Carbonic Anhydrase Inhibitors beyond the Active Site.
Singh et al. (2018)
2 more