Crystal structure of human CYP3A4 with the caged inhibitor

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 10% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · chains A
• X8S · (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappan) methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~n~1~,n~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~n~1^{1~},n~2^{1~},n~3^{1~})ruthenium · ligand · chains A
• GOL · Glycerol · additive · chains A

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

Pockets

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

Compared structures

• 7KS8 · Crystal structure of human CYP3A4 with the caged inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
• P08684 · AlphaFold monomer V2.0 prediction for cytochrome P450 3A4 (P08684) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P08684
• Elsewhere: RCSB PDB 7KS8 · PDBe 7KS8 · UniProt P08684