› 5tv3

X-ray diffraction
2.9Å resolution

Crystal structure of the complex of Helicobacter pylori alpha-carbonic anhydrase with (E)-5-(((4-(tert-butyl)phenyl)sulfonyl)imino)-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide

Released:
DOI: 10.2210/pdb5tv3/pdb
PDB entry 5tv3 coloured by chain, front view.
PDB entry 5tv3 coloured by chain, side view.
PDB entry 5tv3 coloured by chain, top view.
Source organism: Helicobacter pylori 26695
Primary publication:
Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori α-Carbonic Anhydrase.
Modak JK, Liu YC, Supuran CT, Roujeinikova A
J Med Chem 59 11098-11109 (2016)
PMID: 28002963

Function and Biology Details

Reaction catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-102460 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Alpha-carbonic anhydrase domain-containing protein Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 234 amino acids
Theoretical weight: 27 KDa
Source organism: Helicobacter pylori 26695
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: A0A0M3KL20 (Residues: 1-234; Coverage: 100%)
Gene name: C694_06140
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

4 bound ligands:
Ligand ZN 8 x ZN
Ligand 7L3 8 x 7L3
Ligand GOL 1 x GOL
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Spacegroup: P21
Unit cell:
a: 41.56Å b: 133.89Å c: 166.6Å
α: 90° β: 90.3° γ: 90°
R-values:
R R work R free
0.192 0.187 0.243
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Quick links

Citations

8 review citations

An Overview of the Bacterial Carbonic Anhydrases.
Supuran et al. (2017)
7 more