› 6faf

X-ray diffraction
1.99Å resolution

Crystal structure of human carbonic anhydrase I in complex with the 3-(2,5-dimethylphenyl)-1-(2-hydroxy-5-sulfamoylphenyl)urea inhibitor

Released:
DOI: 10.2210/pdb6faf/pdb
PDB entry 6faf coloured by chain, front view.
PDB entry 6faf coloured by chain, side view.
PDB entry 6faf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of 4-Hydroxy-3-(3-(phenylureido)benzenesulfonamides as SLC-0111 Analogues for the Treatment of Hypoxic Tumors Overexpressing Carbonic Anhydrase IX.
Bozdag M, Carta F, Ceruso M, Ferraroni M, McDonald PC, Dedhar S, Supuran CT
J Med Chem 61 6328-6338 (2018)
PMID: 29962205

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-133680 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 261 amino acids
Theoretical weight: 28.91 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00915 (Residues: 1-261; Coverage: 100%)
Gene name: CA1
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

3 bound ligands:
Ligand ZN 2 x ZN
Ligand D3B 2 x D3B
Ligand GOL 5 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID30B
Spacegroup: P212121
Unit cell:
a: 62.803Å b: 71.086Å c: 120.554Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.206 0.203 0.257

Quick links

Citations

6 review citations

Carbonic anhydrase inhibitors as emerging agents for the treatment and imaging of hypoxic tumors.
Supuran CT. (2018)
5 more

1 mention without citation

Repurposing of World-Approved Drugs for Potential Inhibition against Human Carbonic Anhydrase I: A Computational Study.
Zheng et al. (2023)