› 3hkn

X-ray diffraction
1.8Å resolution

Human carbonic anhydrase II in complex with (2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl) -(1-4)-1,2,3,6-tetra-O-acetyl-1-thio-beta-D-glucopyranosylsulfonamide

Released:
DOI: 10.2210/pdb3hkn/pdb
PDB entry 3hkn coloured by chain, front view.
PDB entry 3hkn coloured by chain, side view.
PDB entry 3hkn 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: Z3K, Z3L
Ligand Z3K 1 x Z3K
Ligand Z3L 1 x Z3L
2 bound ligands:
Ligand ZN 1 x ZN
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Spacegroup: P21
Unit cell:
a: 42.4Å b: 41.7Å c: 72.5Å
α: 90° β: 104.5° γ: 90°
R-values:
R R work R free
0.198 0.198 0.22
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Experimental Carbonic Anhydrase Inhibitors for the Treatment of Hypoxic Tumors.
Supuran CT. (2020)
6 more