Human steroidogenic cytochrome P450 17A1 with 3-keto-5ALPHA- abiraterone analog

Structure

x-ray diffraction · 4 distinct chains · 51% helix, 11% strand (DSSP).

Ligands and binding sites

• HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
• UDJ · (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one · ligand · 4 copies · chains A, B, C, D
• CL · Chloride ion · ion · 2 copies · chains 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 · 2266 Ų buried · 29 hydrogen bonds · protein-protein
• A–C · 2191 Ų buried · 28 hydrogen bonds · protein-protein
• A–B · 919 Ų buried · 8 hydrogen bonds · protein-protein
• B–C · 372 Ų buried · 4 hydrogen bonds · protein-protein
• A–D · 350 Ų buried · 2 hydrogen bonds · protein-protein

Compared structures

• 6WW0 · Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-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 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 6WW0 · PDBe 6WW0 · UniProt P05093