Human cytochrome P450 17A1 in complex with tok-001

Structure

x-ray diffraction · 4 distinct chains · 49% helix, 10% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• TOK · (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol · ligand · 4 copies · chains A, 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, 18 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• A–D · 2221 Ų buried · 24 hydrogen bonds · protein-protein
• B–C · 2153 Ų buried · 23 hydrogen bonds · protein-protein
• A–B · 884 Ų buried · 6 hydrogen bonds · protein-protein
• B–D · 360 Ų buried · 2 hydrogen bonds · protein-protein
• A–C · 326 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 3SWZ · Human Cytochrome P450 17A1 in complex with TOK-001 · the same entry in another collection · chain D against D, TM-score 1.00
• P05093 · AlphaFold monomer V2.0 prediction for steroid 17-alpha- HYDROXYLASE/17,20 lyase (P05093) · a predicted model of the same protein · chain B against A, TM-score 0.96

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 P05093
• Elsewhere: RCSB PDB 3SWZ · PDBe 3SWZ · UniProt P05093