Iron in PDB 3ruk: Human Cytochrome P450 CYP17A1 in Complex with Abiraterone

All present enzymatic activity of Human Cytochrome P450 CYP17A1 in Complex with Abiraterone:
1.14.99.9;

The structure of Human Cytochrome P450 CYP17A1 in Complex with Abiraterone, PDB code: 3ruk was solved by N.M.Devore, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.49 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.813, 152.098, 172.882, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 29.1

The binding sites of Iron atom in the Human Cytochrome P450 CYP17A1 in Complex with Abiraterone (pdb code 3ruk). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Cytochrome P450 CYP17A1 in Complex with Abiraterone, PDB code: 3ruk:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 CYP17A1 in Complex with Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Cytochrome P450 CYP17A1 in Complex with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:27.9 occ:1.00 FE A:HEM600 0.0 27.9 1.0 SG A:CYS442 1.9 33.2 1.0 NA A:HEM600 2.0 27.1 1.0 NC A:HEM600 2.0 27.6 1.0 N22 A:AER601 2.0 34.5 1.0 NB A:HEM600 2.1 27.2 1.0 ND A:HEM600 2.2 26.5 1.0 C23 A:AER601 2.9 34.5 1.0 C21 A:AER601 2.9 31.7 1.0 C1A A:HEM600 3.0 27.4 1.0 C4A A:HEM600 3.0 27.7 1.0 C4B A:HEM600 3.0 24.2 1.0 C1C A:HEM600 3.0 26.8 1.0 C4C A:HEM600 3.1 27.2 1.0 C1B A:HEM600 3.1 25.6 1.0 C4D A:HEM600 3.1 24.0 1.0 C1D A:HEM600 3.1 25.2 1.0 CB A:CYS442 3.3 34.7 1.0 CHA A:HEM600 3.4 25.1 1.0 CHC A:HEM600 3.4 24.8 1.0 CHB A:HEM600 3.4 27.5 1.0 CHD A:HEM600 3.5 25.4 1.0 CA A:CYS442 4.0 34.7 1.0 C2A A:HEM600 4.2 29.6 1.0 C3A A:HEM600 4.2 29.2 1.0 C20 A:AER601 4.2 34.5 1.0 C24 A:AER601 4.2 33.2 1.0 C3B A:HEM600 4.2 26.4 1.0 C2C A:HEM600 4.3 29.5 1.0 C3C A:HEM600 4.3 28.5 1.0 C2B A:HEM600 4.3 28.5 1.0 C3D A:HEM600 4.4 25.4 1.0 C2D A:HEM600 4.4 24.7 1.0 C25 A:AER601 4.7 34.0 1.0 N A:ILE443 4.9 35.4 1.0 N A:GLY444 4.9 34.5 1.0 C A:CYS442 4.9 35.3 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 CYP17A1 in Complex with Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Cytochrome P450 CYP17A1 in Complex with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:24.2 occ:1.00 FE B:HEM600 0.0 24.2 1.0 NC B:HEM600 2.0 22.9 1.0 NA B:HEM600 2.0 25.6 1.0 SG B:CYS442 2.1 33.5 1.0 NB B:HEM600 2.1 25.0 1.0 N22 B:AER601 2.2 29.2 1.0 ND B:HEM600 2.2 24.1 1.0 C1C B:HEM600 3.0 23.3 1.0 C1A B:HEM600 3.0 25.5 1.0 C23 B:AER601 3.0 29.2 1.0 C4B B:HEM600 3.1 23.0 1.0 C4D B:HEM600 3.1 21.5 1.0 C4C B:HEM600 3.1 21.1 1.0 C4A B:HEM600 3.1 23.9 1.0 C21 B:AER601 3.2 30.0 1.0 C1B B:HEM600 3.2 24.0 1.0 C1D B:HEM600 3.3 22.4 1.0 CHA B:HEM600 3.3 23.8 1.0 CHC B:HEM600 3.4 21.7 1.0 CB B:CYS442 3.4 33.6 1.0 CHB B:HEM600 3.6 24.5 1.0 CHD B:HEM600 3.6 19.8 1.0 CA B:CYS442 4.1 33.9 1.0 C2A B:HEM600 4.2 25.2 1.0 C2C B:HEM600 4.2 24.1 1.0 C3C B:HEM600 4.3 21.0 1.0 C24 B:AER601 4.3 30.7 1.0 C3A B:HEM600 4.3 24.7 1.0 C3B B:HEM600 4.3 26.1 1.0 C2B B:HEM600 4.4 27.3 1.0 C3D B:HEM600 4.4 25.5 1.0 C2D B:HEM600 4.4 23.9 1.0 C20 B:AER601 4.5 31.1 1.0 N B:GLY444 4.9 32.6 1.0 C B:CYS442 4.9 33.7 1.0 C25 B:AER601 4.9 31.7 1.0 CG2 B:THR306 4.9 29.6 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 CYP17A1 in Complex with Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Cytochrome P450 CYP17A1 in Complex with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:28.6 occ:1.00 FE C:HEM600 0.0 28.6 1.0 NA C:HEM600 2.0 30.2 1.0 NC C:HEM600 2.0 29.0 1.0 SG C:CYS442 2.0 35.6 1.0 ND C:HEM600 2.1 30.2 1.0 NB C:HEM600 2.2 31.6 1.0 N22 C:AER601 2.3 28.9 1.0 C4C C:HEM600 3.0 29.8 1.0 C1C C:HEM600 3.0 29.7 1.0 C4A C:HEM600 3.0 31.6 1.0 C1A C:HEM600 3.0 29.6 1.0 C4D C:HEM600 3.1 29.0 1.0 C1D C:HEM600 3.1 29.1 1.0 C23 C:AER601 3.1 26.7 1.0 C21 C:AER601 3.1 28.5 1.0 C1B C:HEM600 3.1 30.1 1.0 C4B C:HEM600 3.2 30.4 1.0 CB C:CYS442 3.3 33.4 1.0 CHD C:HEM600 3.4 28.7 1.0 CHA C:HEM600 3.4 29.4 1.0 CHC C:HEM600 3.4 31.3 1.0 CHB C:HEM600 3.5 29.2 1.0 CA C:CYS442 3.9 33.8 1.0 C2C C:HEM600 4.2 29.8 1.0 C3C C:HEM600 4.2 30.0 1.0 C3A C:HEM600 4.2 32.1 1.0 C2A C:HEM600 4.2 30.6 1.0 C3D C:HEM600 4.3 31.8 1.0 C2D C:HEM600 4.3 31.4 1.0 C2B C:HEM600 4.4 33.7 1.0 C3B C:HEM600 4.4 33.4 1.0 C24 C:AER601 4.4 26.4 1.0 C20 C:AER601 4.4 27.7 1.0 C C:CYS442 4.7 34.3 1.0 N C:ILE443 4.8 34.6 1.0 C25 C:AER601 4.9 27.3 1.0 N C:CYS442 5.0 32.5 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 CYP17A1 in Complex with Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Cytochrome P450 CYP17A1 in Complex with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:28.1 occ:1.00 FE D:HEM600 0.0 28.1 1.0 NA D:HEM600 2.0 27.8 1.0 NC D:HEM600 2.1 26.9 1.0 ND D:HEM600 2.1 28.2 1.0 NB D:HEM600 2.1 26.9 1.0 N22 D:AER601 2.2 28.1 1.0 SG D:CYS442 2.4 30.2 1.0 C21 D:AER601 2.9 30.1 1.0 C4A D:HEM600 3.0 27.7 1.0 C4C D:HEM600 3.0 26.8 1.0 C1A D:HEM600 3.0 27.4 1.0 C1D D:HEM600 3.1 27.9 1.0 C1B D:HEM600 3.1 25.8 1.0 C4D D:HEM600 3.1 27.6 1.0 C1C D:HEM600 3.1 25.8 1.0 C4B D:HEM600 3.2 26.4 1.0 C23 D:AER601 3.3 28.1 1.0 CHD D:HEM600 3.4 27.4 1.0 CHB D:HEM600 3.4 25.7 1.0 CB D:CYS442 3.4 32.6 1.0 CHA D:HEM600 3.4 27.3 1.0 CHC D:HEM600 3.5 26.5 1.0 CA D:CYS442 4.0 33.7 1.0 C2A D:HEM600 4.2 28.5 1.0 C3A D:HEM600 4.2 28.6 1.0 C3C D:HEM600 4.2 26.5 1.0 C20 D:AER601 4.3 28.9 1.0 C2C D:HEM600 4.3 25.6 1.0 C2D D:HEM600 4.3 29.1 1.0 C2B D:HEM600 4.3 28.6 1.0 C3D D:HEM600 4.3 29.5 1.0 C3B D:HEM600 4.3 28.1 1.0 C24 D:AER601 4.5 29.0 1.0 C D:CYS442 4.9 34.6 1.0 N D:ILE443 4.9 35.3 1.0 C25 D:AER601 4.9 27.1 1.0 CG2 D:THR306 5.0 34.7 1.0

N.M.Devore, E.E.Scott. Structures of Cytochrome P450 17A1 with Prostate Cancer Drugs Abiraterone and Tok-001. Nature V. 482 116 2012.
ISSN: ISSN 0028-0836
PubMed: 22266943
DOI: 10.1038/NATURE10743