Iron in PDB 6cir: Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime

All present enzymatic activity of Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime:
1.14.14.19; 1.14.14.32;

The structure of Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime, PDB code: 6cir was solved by E.E.Scott, C.Fehl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.31 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.904, 151.874, 168.188, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.1

The binding sites of Iron atom in the Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime (pdb code 6cir). 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 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime, PDB code: 6cir:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime


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 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:67.8 occ:1.00 FE A:HEM600 0.0 67.8 1.0 NA A:HEM600 2.0 46.1 1.0 ND A:HEM600 2.0 52.9 1.0 NB A:HEM600 2.0 43.1 1.0 NC A:HEM600 2.0 49.6 1.0 N29 A:3NQ601 2.5 53.0 1.0 SG A:CYS442 2.8 55.2 1.0 C1A A:HEM600 3.0 56.8 1.0 C1C A:HEM600 3.0 46.9 1.0 C4D A:HEM600 3.0 57.4 1.0 C4B A:HEM600 3.0 47.2 1.0 C4A A:HEM600 3.1 48.2 1.0 C1D A:HEM600 3.1 46.3 1.0 C28 A:3NQ601 3.1 47.9 1.0 C1B A:HEM600 3.1 36.2 1.0 C4C A:HEM600 3.1 44.8 1.0 HB2 A:CYS442 3.2 62.1 1.0 CHA A:HEM600 3.4 59.6 1.0 CHC A:HEM600 3.4 44.6 1.0 CHB A:HEM600 3.5 46.1 1.0 CHD A:HEM600 3.5 44.1 1.0 CB A:CYS442 3.5 51.8 1.0 C30 A:3NQ601 3.6 49.2 1.0 HA A:CYS442 3.8 54.9 1.0 HG22 A:THR306 4.0 56.4 1.0 CA A:CYS442 4.2 45.7 1.0 C2A A:HEM600 4.2 44.3 1.0 C2C A:HEM600 4.3 42.9 1.0 H A:GLY444 4.3 54.2 1.0 C3A A:HEM600 4.3 43.6 1.0 C3D A:HEM600 4.3 63.0 1.0 C3B A:HEM600 4.3 43.9 1.0 C2D A:HEM600 4.3 55.9 1.0 C2B A:HEM600 4.3 37.0 1.0 C3C A:HEM600 4.3 45.1 1.0 HHA A:HEM600 4.4 71.5 1.0 HHC A:HEM600 4.4 53.5 1.0 HB3 A:CYS442 4.4 62.1 1.0 HHB A:HEM600 4.4 55.4 1.0 HHD A:HEM600 4.5 52.9 1.0 C27 A:3NQ601 4.5 51.6 1.0 HB1 A:ALA302 4.5 66.9 1.0 H A:ILE443 4.5 64.5 1.0 HD1 A:PHE435 4.6 48.8 1.0 C31 A:3NQ601 4.8 56.1 1.0 HG1 A:THR306 4.9 60.8 1.0 CG2 A:THR306 5.0 47.0 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime


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 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:63.3 occ:1.00 FE B:HEM600 0.0 63.3 1.0 NA B:HEM600 2.0 50.8 1.0 ND B:HEM600 2.0 45.0 1.0 NB B:HEM600 2.0 55.6 1.0 NC B:HEM600 2.1 41.8 1.0 N29 B:3NQ601 2.5 71.7 1.0 SG B:CYS442 2.6 63.5 1.0 HG B:CYS442 2.9 76.2 1.0 C1A B:HEM600 3.0 46.0 1.0 C4D B:HEM600 3.0 40.3 1.0 C1C B:HEM600 3.0 42.5 1.0 C4B B:HEM600 3.0 33.4 1.0 C4A B:HEM600 3.1 47.5 1.0 C1B B:HEM600 3.1 37.9 1.0 C4C B:HEM600 3.1 39.3 1.0 C1D B:HEM600 3.1 34.1 1.0 C28 B:3NQ601 3.2 39.6 1.0 HB2 B:CYS442 3.2 51.1 1.0 CHA B:HEM600 3.3 42.8 1.0 CHC B:HEM600 3.4 45.7 1.0 C30 B:3NQ601 3.4 46.7 1.0 CHB B:HEM600 3.5 43.6 1.0 CHD B:HEM600 3.5 39.4 1.0 CB B:CYS442 3.5 42.6 1.0 HA B:CYS442 3.7 56.8 1.0 CA B:CYS442 4.2 47.4 1.0 C2A B:HEM600 4.2 40.7 1.0 C3A B:HEM600 4.2 37.4 1.0 C3D B:HEM600 4.3 46.2 1.0 C2C B:HEM600 4.3 33.1 1.0 C3B B:HEM600 4.3 38.2 1.0 C2D B:HEM600 4.3 40.9 1.0 C2B B:HEM600 4.3 39.7 1.0 C3C B:HEM600 4.3 33.7 1.0 HHA B:HEM600 4.3 51.4 1.0 HB3 B:CYS442 4.3 51.1 1.0 H B:GLY444 4.3 54.9 1.0 HHC B:HEM600 4.4 54.9 1.0 HHB B:HEM600 4.4 52.4 1.0 HHD B:HEM600 4.5 47.3 1.0 HD1 B:PHE435 4.5 56.4 1.0 C27 B:3NQ601 4.5 43.6 1.0 HG21 B:THR306 4.5 59.0 1.0 H B:ILE443 4.6 57.0 1.0 HB1 B:ALA302 4.6 51.4 1.0 C31 B:3NQ601 4.7 48.8 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime


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 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:77.5 occ:1.00 FE C:HEM600 0.0 77.5 1.0 ND C:HEM600 2.0 44.4 1.0 NA C:HEM600 2.0 66.5 1.0 NB C:HEM600 2.1 59.6 1.0 NC C:HEM600 2.1 72.1 1.0 N29 C:3NQ601 2.6 53.0 1.0 SG C:CYS442 2.7 57.8 1.0 C4D C:HEM600 3.0 49.2 1.0 C1A C:HEM600 3.0 36.1 1.0 C1C C:HEM600 3.1 64.3 1.0 C1B C:HEM600 3.1 49.1 1.0 C4A C:HEM600 3.1 42.6 1.0 C1D C:HEM600 3.1 40.3 1.0 C4B C:HEM600 3.1 43.8 1.0 C4C C:HEM600 3.1 50.0 1.0 C28 C:3NQ601 3.1 47.9 1.0 HB2 C:CYS442 3.3 47.6 1.0 CHA C:HEM600 3.4 37.8 1.0 CHC C:HEM600 3.4 54.3 1.0 CHB C:HEM600 3.4 50.0 1.0 CHD C:HEM600 3.5 40.3 1.0 CB C:CYS442 3.5 39.7 1.0 C30 C:3NQ601 3.6 49.2 1.0 HA C:CYS442 3.7 54.9 1.0 CA C:CYS442 4.2 45.8 1.0 HG21 C:THR306 4.2 51.9 1.0 C3D C:HEM600 4.2 41.0 1.0 C2A C:HEM600 4.3 46.4 1.0 C2D C:HEM600 4.3 39.6 1.0 C3A C:HEM600 4.3 44.2 1.0 C2C C:HEM600 4.3 62.5 1.0 C2B C:HEM600 4.3 36.9 1.0 C3C C:HEM600 4.3 44.9 1.0 C3B C:HEM600 4.3 30.3 1.0 H C:GLY444 4.3 36.8 1.0 HB3 C:CYS442 4.3 47.6 1.0 HHA C:HEM600 4.4 45.4 1.0 HHC C:HEM600 4.4 65.2 1.0 HHB C:HEM600 4.4 60.0 1.0 HHD C:HEM600 4.4 48.4 1.0 HD1 C:PHE435 4.5 47.4 1.0 C27 C:3NQ601 4.5 51.6 1.0 HB1 C:ALA302 4.7 48.4 1.0 H C:ILE443 4.7 35.5 1.0 C31 C:3NQ601 4.9 56.1 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime


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 17A1 in Complex with Inhibitor: Abiraterone C6 Oxime within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:55.0 occ:1.00 FE D:HEM600 0.0 55.0 1.0 ND D:HEM600 2.0 44.9 1.0 NC D:HEM600 2.1 54.0 1.0 NA D:HEM600 2.1 55.3 1.0 NB D:HEM600 2.1 43.9 1.0 N29 D:3NQ601 2.5 43.2 1.0 SG D:CYS442 2.8 57.4 1.0 HG D:CYS442 2.9 68.8 1.0 C4D D:HEM600 3.0 45.6 1.0 C1D D:HEM600 3.0 44.8 1.0 C1A D:HEM600 3.0 47.1 1.0 C1C D:HEM600 3.1 39.6 1.0 C28 D:3NQ601 3.1 41.6 1.0 C1B D:HEM600 3.1 43.4 1.0 C4A D:HEM600 3.1 45.4 1.0 C4C D:HEM600 3.1 38.0 1.0 C4B D:HEM600 3.1 40.9 1.0 HB2 D:CYS442 3.2 56.2 1.0 CHA D:HEM600 3.4 44.5 1.0 CHC D:HEM600 3.4 38.8 1.0 CHD D:HEM600 3.4 42.9 1.0 CHB D:HEM600 3.5 39.6 1.0 CB D:CYS442 3.5 46.9 1.0 C30 D:3NQ601 3.6 44.3 1.0 HA D:CYS442 3.8 59.6 1.0 CA D:CYS442 4.2 49.6 1.0 C3D D:HEM600 4.2 36.2 1.0 C2D D:HEM600 4.2 39.6 1.0 C2C D:HEM600 4.3 46.8 1.0 C2A D:HEM600 4.3 49.6 1.0 C3A D:HEM600 4.3 42.8 1.0 H D:GLY444 4.3 40.0 1.0 C3C D:HEM600 4.3 39.2 1.0 C2B D:HEM600 4.3 40.5 1.0 C3B D:HEM600 4.3 40.1 1.0 HG21 D:THR306 4.3 47.4 1.0 HB3 D:CYS442 4.3 56.2 1.0 HD1 D:PHE435 4.4 48.7 1.0 HHA D:HEM600 4.4 53.5 1.0 HHC D:HEM600 4.4 46.5 1.0 HHD D:HEM600 4.4 51.5 1.0 C27 D:3NQ601 4.4 34.7 1.0 HHB D:HEM600 4.4 47.5 1.0 HB1 D:ALA302 4.7 55.8 1.0 H D:ILE443 4.8 43.4 1.0 C31 D:3NQ601 4.8 40.7 1.0

C.Fehl, C.D.Vogt, R.Yadav, K.Li, E.E.Scott, J.Aube. Structure-Based Design of Inhibitors with Improved Selectivity For Steroidogenic Cytochrome P450 17A1 Over Cytochrome P450 21A2. J. Med. Chem. V. 61 4946 2018.
ISSN: ISSN 1520-4804
PubMed: 29792703
DOI: 10.1021/ACS.JMEDCHEM.8B00419