› 6ciz

X-ray diffraction
2.6Å resolution

Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 nitrile

Released:
DOI: 10.2210/pdb6ciz/pdb
PDB entry 6ciz coloured by chain, front view.
PDB entry 6ciz coloured by chain, side view.
PDB entry 6ciz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Design of Inhibitors with Improved Selectivity for Steroidogenic Cytochrome P450 17A1 over Cytochrome P450 21A2.
Fehl C, Vogt CD, Yadav R, Li K, Scott EE, Aubé J
J Med Chem 61 4946-4960 (2018)
PMID: 29792703

Function and Biology Details

Reactions catalysed: 
A C(21)-steroid + [reduced NADPH--hemoprotein reductase] + O(2) = a 17-alpha-hydroxy-C(21)-steroid + [oxidized NADPH--hemoprotein reductase] + H(2)O
17-alpha-hydroxypregnenolone + [reduced NADPH--hemoprotein reductase] + O(2) = 3-beta-hydroxyandrost-5-en-17-one + acetate + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-529033 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Steroid 17-alpha-hydroxylase/17,20 lyase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 494 amino acids
Theoretical weight: 55.74 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P05093 (Residues: 24-508; Coverage: 96%)
Gene names: CYP17, CYP17A1, S17AH
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
1 bound ligand:
Ligand 3NR 4 x 3NR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P212121
Unit cell:
a: 89.623Å b: 153.351Å c: 168.997Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.185 0.243
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Steroidogenic cytochrome P450 17A1 structure and function.
Burris-Hiday et al. (2021)
1 more

4 mentions without citation

Non-steroidal CYP17A1 Inhibitors: Discovery and Assessment.
Wróbel et al. (2023)
3 more