› 2hoc

X-ray diffraction
2.1Å resolution

Crystal structure of the human carbonic anhydrase II in complex with the 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide inhibitor

Released:
DOI: 10.2210/pdb2hoc/pdb
PDB entry 2hoc coloured by chain, front view.
PDB entry 2hoc coloured by chain, side view.
PDB entry 2hoc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Carbonic anhydrase inhibitors: X-ray crystallographic studies for the binding of 5-amino-1,3,4-thiadiazole-2-sulfonamide and 5-(4-amino-3-chloro-5-fluorophenylsulfonamido)-1,3,4-thiadiazole-2-sulfonamide to human isoform II.
Menchise V, De Simone G, Di Fiore A, Scozzafava A, Supuran CT
Bioorg Med Chem Lett 16 6204-8 (2006)
PMID: 17000110

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 domain:

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: 259 amino acids
Theoretical weight: 29.16 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00918 (Residues: 2-260; Coverage: 100%)
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 1CN 2 x 1CN
Ligand MBO 1 x MBO
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: 42.1Å b: 41.4Å c: 71.73Å
α: 90° β: 104.31° γ: 90°
R-values:
R R work R free
0.184 0.184 0.223

Quick links

Citations

4 review citations

The many faces of the adamantyl group in drug design.
Liu et al. (2011)
3 more

4 mentions without citation

Carbonic anhydrase as a model for biophysical and physical-organic studies of proteins and protein-ligand binding.
Krishnamurthy et al. (2008)
3 more