Crystal structure for the complex of human carbonic anhydrase IV and topiramate

Structure

x-ray diffraction · 4 distinct chains · 17% helix, 31% strand (DSSP).

Ligands and binding sites

• TOR · [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate · ligand · 4 copies · chains A, B, C, D
• ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
• SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D
• GOL · Glycerol · additive · 3 copies · chains A, B, C
• ACT · Acetate ion · additive · 3 copies · chains B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–B · 747 Ų buried · 16 hydrogen bonds · protein-protein
• B–C · 438 Ų buried · 4 hydrogen bonds · protein-protein
• A–D · 427 Ų buried · 2 hydrogen bonds · protein-protein
• A–C · 187 Ų buried · 3 hydrogen bonds · protein-protein
• B–D · 99 Ų buried · 1 hydrogen bond · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

• 5JNA · Crystal structure for the complex of human carbonic anhydrase IV and topiramate · the same entry in another collection · chain D against D, TM-score 1.00
• P22748 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 4 (P22748) · a predicted model of the same protein · chain C 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 P22748
• Elsewhere: RCSB PDB 5JNA · PDBe 5JNA · UniProt P22748