› 5mjn

X-ray diffraction
1.17Å resolution

Three dimensional structure of human carbonic anhydrase II in complex with 5-[(4Chlorobenzyl)sulfanyl]thiophene-2-sulfonamide

Released:
DOI: 10.2210/pdb5mjn/pdb
PDB entry 5mjn coloured by chain, front view.
PDB entry 5mjn coloured by chain, side view.
PDB entry 5mjn coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
5-Substituted-benzylsulfanyl-thiophene-2-sulfonamides with effective carbonic anhydrase inhibitory activity: Solution and crystallographic investigations.
Ivanova J, Balode A, Žalubovskis R, Leitans J, Kazaks A, Vullo D, Tars K, Supuran CT
Bioorg Med Chem 25 857-863 (2017)
PMID: 28024887

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: 259 amino acids
Theoretical weight: 29.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
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

2 bound ligands:
Ligand ZN 1 x ZN
Ligand 7O8 1 x 7O8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: MAX II BEAMLINE I911-3
Spacegroup: P21
Unit cell:
a: 42.36Å b: 41.32Å c: 72.25Å
α: 90° β: 104.48° γ: 90°
R-values:
R R work R free
0.142 0.14 0.173
Expression system: Escherichia coli BL21

Quick links

Citations

1 review citation

Inhibition of carbonic anhydrase IX targets primary tumors, metastases, and cancer stem cells: Three for the price of one.
Supuran et al. (2018)
6 other articles

1 mention without citation

Five-Membered Heterocyclic Sulfonamides as Carbonic Anhydrase Inhibitors.
Angeli et al. (2023)