› 6xxt

X-ray diffraction
1.05Å resolution

The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.

Released:
DOI: 10.2210/pdb6xxt/pdb
PDB entry 6xxt coloured by chain, front view.
PDB entry 6xxt coloured by chain, side view.
PDB entry 6xxt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms.
Mancuso F, Di Fiore A, De Luca L, Angeli A, Monti SM, De Simone G, Supuran CT, Gitto R
ACS Med Chem Lett 11 1000-1005 (2020)
PMID: 32435417

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: X
Molecule details ›
Chain: X
Length: 262 amino acids
Theoretical weight: 29.48 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

3 bound ligands:
Ligand ZN 1 x ZN
Ligand O42 1 x O42
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ELETTRA BEAMLINE 5.2R
Spacegroup: P21
Unit cell:
a: 42.333Å b: 41.455Å c: 72.131Å
α: 90° β: 104.26° γ: 90°
R-values:
R R work R free
0.135 0.135 0.146
Expression system: Escherichia coli

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Citations

1 citations in other articles

4-Sulfamoylphenylalkylamides as Inhibitors of Carbonic Anhydrases Expressed in Vibrio cholerae.
Mancuso et al. (2021)

1 mention without citation

Looking toward the Rim of the Active Site Cavity of Druggable Human Carbonic Anhydrase Isoforms.
Mancuso et al. (2020)