Human cytochrome P450 17A1 bound to inhibitors (R)- and (S)- orteronel

Structure

x-ray diffraction · 4 distinct chains · 49% helix, 11% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• 6D7 · (R)-orteronel · ligand · 2 copies · chains A, B
• 7D6 · (S)-orteronel · ligand · 2 copies · chains 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, 16 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• B–D · 2123 Ų buried · 25 hydrogen bonds · protein-protein
• A–C · 2090 Ų buried · 25 hydrogen bonds · protein-protein
• A–B · 846 Ų buried · 8 hydrogen bonds · protein-protein
• A–D · 338 Ų buried · 3 hydrogen bonds · protein-protein
• B–C · 313 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 5IRQ · Human cytochrome P450 17A1 bound to inhibitors (R)- and (S)- orteronel · 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 A 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 5IRQ · PDBe 5IRQ · UniProt P05093