Human steroidogenic cytochrome P450 17A1 with 3-keto-DELTA4- abiraterone analog

Structure

x-ray diffraction · 4 distinct chains · 50% helix, 11% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• U7P · (8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one · ligand · 4 copies · chains A, B, C, D
• CL · Chloride ion · ion · 3 copies · chains 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, 16 with a druggability of 0.5 or more.

Interfaces

6 interfaces between chains.

• B–C · 2190 Ų buried · 24 hydrogen bonds · protein-protein
• A–D · 2182 Ų buried · 27 hydrogen bonds · protein-protein
• A–B · 871 Ų buried · 7 hydrogen bonds · protein-protein
• B–D · 295 Ų buried · 2 hydrogen bonds · protein-protein
• A–C · 269 Ų buried · 1 hydrogen bond · protein-protein

Compared structures

• 6WR0 · Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog · 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 6WR0 · PDBe 6WR0 · UniProt P05093