Human cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime

Structure

x-ray diffraction · 4 distinct chains · 50% helix, 10% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• 3NQ · 6-oxime-17-(3-pyridyl)-androst-16-en-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 · 2219 Ų buried · 28 hydrogen bonds · protein-protein
• B–C · 2100 Ų buried · 22 hydrogen bonds · protein-protein
• A–B · 883 Ų buried · 7 hydrogen bonds · protein-protein
• C–D · 338 Ų buried · 4 hydrogen bonds · protein-protein
• A–C · 312 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 6CIR · Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime · the same entry in another collection · chain B against B, 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 6CIR · PDBe 6CIR · UniProt P05093