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› 6yzx

X-ray diffraction
1.1Å resolution

Carborane nido-hexyl-sulfonamide in complex with CA II

Released:
DOI: 10.2210/pdb6yzx/pdb
Model geometry
Fit model/data
PDB entry 6yzx coloured by chain, front view.
PDB entry 6yzx coloured by chain, side view.
PDB entry 6yzx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
Kugler M, Holub J, Brynda J, Pospíšilová K, Anwar SE, Bavol D, Havránek M, Král V, Fábry M, Grüner B, Řezáčová P
OpenAccess logo J Enzyme Inhib Med Chem 35 1800-1810 (2020)
PMID: 32962427

Function and Biology Details

Reactions catalysed: 
hydrogencarbonate + H(+) = CO2 + H2O.
urea = cyanamide + H2O.
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
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

2 bound ligands:
Ligand ZN 1 x ZN
Ligand Q3H 1 x Q3H
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P21
Unit cell:
a: 42.15Å b: 41.34Å c: 72.35Å
α: 90° β: 104.44° γ: 90°
R-values:
R R work R free
0.144 0.143 0.166
Expression system: Escherichia coli

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Citations

2 review citations

Targeting carbonic anhydrase IX and XII isoforms with small molecule inhibitors and monoclonal antibodies.
Kciuk et al. (2022)
1 more

1 mention without citation

The structural basis for the selectivity of sulfonamido dicarbaboranes toward cancer-associated carbonic anhydrase IX.
Kugler et al. (2020)