› 4ilx

X-ray diffraction
1.6Å resolution

Structure of human carbonic anhydrase II in complex with an adamantyl sulfonamide inhibitor

Released:
DOI: 10.2210/pdb4ilx/pdb
PDB entry 4ilx coloured by chain, front view.
PDB entry 4ilx coloured by chain, side view.
PDB entry 4ilx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural effect of phenyl ring compared to thiadiazole based adamantyl-sulfonamides on carbonic anhydrase inhibition.
Biswas S, Carta F, Scozzafava A, McKenna R, Supuran CT
Bioorg Med Chem 21 2314-2318 (2013)
PMID: 23490152

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: 28.93 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

4 bound ligands:
Ligand ZN 1 x ZN
Ligand GOL 2 x GOL
Ligand 1EZ 1 x 1EZ
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P21
Unit cell:
a: 42.382Å b: 41.354Å c: 72.096Å
α: 90° β: 104.1° γ: 90°
R-values:
R R work R free
0.15 0.149 0.185
Expression system: Escherichia coli

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Citations

3 review citations

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