Crystal structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic anhydrase 2

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 30% strand (DSSP).

Ligands and binding sites

• 0TR · 2-hydroxycyclohepta-2,4,6-trien-1-one · ligand · chains A
• MBO · Mercuribenzoic acid · ligand · chains A
• ZN · Zinc ion · metal · chains A
• DMS · Dimethyl sulfoxide · additive · 6 copies · chains A
• GOL · Glycerol · additive · chains A
• CIT · Citric acid · 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

• 5THJ · Crystal Structure of 2-hydroxycyclohepta-2,4,6-trien-1-one bound to human carbonic… · 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 1.00

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 5THJ · PDBe 5THJ · UniProt P00918