Human carbonic anhydrase I in complex with methyl 2-(benzenesulfonyl)- 4-chloro-5-sulfamoylbenzoate

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 29% strand (DSSP).

Ligands and binding sites

• 84Z · methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 16 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · 9 copies · chains A, B
• ACT · Acetate ion · additive · 3 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 670 Ų buried · 13 hydrogen bonds · protein-protein

Compared structures

• 7Q0D · Human carbonic anhydrase I in complex with Methyl… · the same entry in another collection · chain A against A, TM-score 1.00
• P00915 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P00915) · 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 P00915
• Elsewhere: RCSB PDB 7Q0D · PDBe 7Q0D · UniProt P00915