› 3hkt

X-ray diffraction
2.36Å resolution

Human carbonic anhydrase II in complex with alpha-D-Glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranosylsulfonamide

Released:
DOI: 10.2210/pdb3hkt/pdb
PDB entry 3hkt coloured by chain, front view.
PDB entry 3hkt coloured by chain, side view.
PDB entry 3hkt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
S-glycosyl primary sulfonamides--a new structural class for selective inhibition of cancer-associated carbonic anhydrases.
Lopez M, Paul B, Hofmann A, Morizzi J, Wu QK, Charman SA, Innocenti A, Vullo D, Supuran CT, Poulsen SA
J Med Chem 52 6421-32 (2009)
PMID: 19827837

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
Macromolecules (2 distinct):
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
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

Carbohydrate polymer : NEW Components: 1SD, GLA
Ligand 1SD 1 x 1SD
Ligand GLA 1 x GLA
1 bound ligand:
Ligand ZN 1 x ZN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 42.347Å b: 41.671Å c: 72.488Å
α: 90° β: 104.92° γ: 90°
R-values:
R R work R free
0.159 0.155 0.248
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Inhibition of carbonic anhydrase IX targets primary tumors, metastases, and cancer stem cells: Three for the price of one.
Supuran et al. (2018)
6 more

2 mentions without citation

Insights towards sulfonamide drug specificity in α-carbonic anhydrases.
Aggarwal et al. (2013)
1 more