› 6wq4

X-ray diffraction
1.35Å resolution

Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide

Released:
DOI: 10.2210/pdb6wq4/pdb
PDB entry 6wq4 coloured by chain, front view.
PDB entry 6wq4 coloured by chain, side view.
PDB entry 6wq4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
Bonardi A, Nocentini A, Bua S, Combs J, Lomelino C, Andring J, Lucarini L, Sgambellone S, Masini E, McKenna R, Gratteri P, Supuran CT
OpenAccess logo J Med Chem 63 7422-7444 (2020)
PMID: 32519851

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: 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

4 bound ligands:
Ligand TRS 1 x TRS
Ligand ZN 1 x ZN
Ligand U7A 1 x U7A
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CHESS BEAMLINE F1
Spacegroup: P21
Unit cell:
a: 42.365Å b: 41.515Å c: 72.262Å
α: 90° β: 104.34° γ: 90°
R-values:
R R work R free
0.155 0.154 0.172
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Reconsidering anion inhibitors in the general context of drug design studies of modulators of activity of the classical enzyme carbonic anhydrase.
Nocentini et al. (2021)
2 more

1 mention without citation

Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
Bonardi et al. (2020)