Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug ticlopidine

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 9% strand (DSSP).

Ligands and binding sites

• CM5 · 5-cyclohexyl-1-pentyl-beta-D-maltoside · ligand · 2 copies · chains A
• HEM · Protoporphyrin IX containing Fe · ligand · chains A
• TIC · ticlopidine · ligand · chains A
• CH0 · 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside · ligand · chains A

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

Pockets

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

Compared structures

• 3KW4 · Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug ticlopidine · the same entry in another collection · chain A against A, TM-score 1.00
• P00178 · AlphaFold monomer V2.0 prediction for cytochrome P450 2B4 (P00178) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P00178
• Elsewhere: RCSB PDB 3KW4 · PDBe 3KW4 · UniProt P00178