› 7nex

X-ray diffraction
1.81Å resolution

Crystal structure of alpha Carbonic anhydrase from Schistosoma mansoni bound to 1-(4-fluorophenyl)-3-(4-sulfamoylph enyl)thiourea

Released:
DOI: 10.2210/pdb7nex/pdb
PDB entry 7nex coloured by chain, front view.
PDB entry 7nex coloured by chain, side view.
PDB entry 7nex coloured by chain, top view.
Source organism: Schistosoma mansoni
Primary publication:
Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
Angeli A, Ferraroni M, Da'dara AA, Selleri S, Pinteala M, Carta F, Skelly PJ, Supuran CT
J Med Chem 64 10418-10428 (2021)
PMID: 34232641

Function and Biology Details

Reaction catalysed: 
H(2)CO(3) = CO(2) + 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-104928 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Carbonic anhydrase Chains: A, B
Molecule details ›
Chains: A, B
Length: 332 amino acids
Theoretical weight: 37.93 KDa
Source organism: Schistosoma mansoni
Expression system: Cricetulus griseus
UniProt:
  • Canonical: A0A3Q0KSG2 (Residues: 21-298; Coverage: 92%)
Sequence domains: Eukaryotic-type carbonic anhydrase

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG
Carbohydrate polymer
4 bound ligands:
Ligand NAG 2 x NAG
Ligand ZN 2 x ZN
Ligand GOL 1 x GOL
Ligand 8JS 2 x 8JS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ELETTRA BEAMLINE 11.2C
Spacegroup: P3221
Unit cell:
a: 103.8Å b: 103.8Å c: 133.03Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.197 0.195 0.228
Expression system: Cricetulus griseus

Quick links

Citations

6 citation in other articles

Cloning, purification, kinetic and anion inhibition studies of a recombinant β-carbonic anhydrase from the Atlantic salmon parasite platyhelminth Gyrodactylus salaris.
Aspatwar et al. (2022)
5 more