Crystal structure of human carbonic anhydrase isozyme II with 4-(1H- benzimidazol-1-YLACETYL)BENZENESULFONAMIDE

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 30% strand (DSSP).

Ligands and binding sites

• BCN · Bicine · ligand · 2 copies · chains A, B
• 6YH · 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
• MLA · Malonic acid · additive · 2 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 340 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 5LL4 · Crystal structure of human carbonic anhydrase isozyme II with… · the same entry in another collection · chain A against A, TM-score 1.00
• P00918 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P00918) · a predicted model of the same protein · chain B against A, TM-score 0.99

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P00918
• Elsewhere: RCSB PDB 5LL4 · PDBe 5LL4 · UniProt P00918