Crystal structure of human carbonic anhydrase isozyme xiii with 3- (cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl) SULFONYL]BENZENESULFONAMIDE

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 32% strand (DSSP).

Ligands and binding sites

• V14 · 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
• PEG · Di(hydroxyethyl)ether · additive · chains A
• CIT · Citric acid · additive · chains B

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 712 Ų buried · 3 hydrogen bonds · protein-protein

Compared structures

• 5E2N · Crystal structure of human carbonic anhydrase isozyme XIII with… · the same entry in another collection · chain A against A, TM-score 1.00
• Q8N1Q1 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 13 (Q8N1Q1) · 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 Q8N1Q1
• Elsewhere: RCSB PDB 5E2N · PDBe 5E2N · UniProt Q8N1Q1