Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron containing aromatic sulfamide with mammalian isoforms I-xv

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 32% strand (DSSP).

Ligands and binding sites

• MBO · Mercuribenzoic acid · ligand · chains A
• BON · N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide · ligand · chains A
• ZN · Zinc ion · metal · chains A
• SO4 · Sulfate ion · ion · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

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

Compared structures

• 3MNU · Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the… · 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 A 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 3MNU · PDBe 3MNU · UniProt P00918