Iron in PDB 6ciz: Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Nitrile

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

The structure of Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Nitrile, PDB code: 6ciz 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)	38.34 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.623, 153.351, 168.997, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 24.3

The binding sites of Iron atom in the Human Cytochrome P450 17A1 in Complex with Inhibitor: Abiraterone C6 Nitrile (pdb code 6ciz). 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 Nitrile, PDB code: 6ciz:
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 Nitrile


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 Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:44.9 occ:1.00 FE A:HEM600 0.0 44.9 1.0 NB A:HEM600 2.0 34.2 1.0 ND A:HEM600 2.0 40.3 1.0 NA A:HEM600 2.1 49.8 1.0 NC A:HEM600 2.1 42.6 1.0 N29 A:3NR601 2.3 42.7 1.0 SG A:CYS442 2.7 50.1 1.0 C1B A:HEM600 3.0 42.2 1.0 C28 A:3NR601 3.0 36.6 1.0 C4B A:HEM600 3.0 41.2 1.0 C4A A:HEM600 3.0 42.5 1.0 C4D A:HEM600 3.0 44.9 1.0 C1D A:HEM600 3.1 37.8 1.0 C1C A:HEM600 3.1 38.9 1.0 C1A A:HEM600 3.1 42.3 1.0 HB2 A:CYS442 3.1 55.4 1.0 C4C A:HEM600 3.1 36.5 1.0 C30 A:3NR601 3.3 33.5 1.0 CB A:CYS442 3.4 46.1 1.0 CHB A:HEM600 3.4 40.4 1.0 CHC A:HEM600 3.4 43.0 1.0 CHA A:HEM600 3.4 39.8 1.0 CHD A:HEM600 3.5 34.5 1.0 HA A:CYS442 3.5 61.8 1.0 CA A:CYS442 4.0 51.5 1.0 HG21 A:THR306 4.2 41.1 1.0 HB3 A:CYS442 4.2 55.4 1.0 C3D A:HEM600 4.3 44.6 1.0 C2B A:HEM600 4.3 39.1 1.0 C3B A:HEM600 4.3 38.3 1.0 C2D A:HEM600 4.3 35.6 1.0 C3A A:HEM600 4.3 43.2 1.0 C2C A:HEM600 4.3 35.5 1.0 H A:GLY444 4.3 61.3 1.0 C2A A:HEM600 4.3 40.2 1.0 C3C A:HEM600 4.3 38.6 1.0 HD1 A:PHE435 4.3 45.1 1.0 HHB A:HEM600 4.4 48.5 1.0 HHC A:HEM600 4.4 51.6 1.0 C27 A:3NR601 4.4 45.9 1.0 H A:ILE443 4.4 51.9 1.0 HHA A:HEM600 4.4 47.8 1.0 HHD A:HEM600 4.4 41.4 1.0 C31 A:3NR601 4.5 38.0 1.0 HB1 A:ALA302 4.7 49.2 1.0 N A:ILE443 4.9 43.2 1.0 C A:CYS442 5.0 51.5 1.0

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


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 Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:41.0 occ:1.00 FE B:HEM600 0.0 41.0 1.0 ND B:HEM600 2.0 32.3 1.0 NB B:HEM600 2.0 31.7 1.0 NC B:HEM600 2.0 34.8 1.0 NA B:HEM600 2.1 39.1 1.0 N29 B:3NR601 2.2 44.4 1.0 SG B:CYS442 2.6 60.0 1.0 C28 B:3NR601 2.9 38.4 1.0 HB2 B:CYS442 3.0 55.4 1.0 C1D B:HEM600 3.0 38.0 1.0 C4A B:HEM600 3.0 33.4 1.0 C4D B:HEM600 3.0 38.5 1.0 C4C B:HEM600 3.1 38.2 1.0 C1B B:HEM600 3.1 40.3 1.0 C1C B:HEM600 3.1 32.2 1.0 C4B B:HEM600 3.1 36.4 1.0 C1A B:HEM600 3.1 36.7 1.0 C30 B:3NR601 3.2 40.7 1.0 CB B:CYS442 3.3 46.1 1.0 CHD B:HEM600 3.4 37.6 1.0 CHB B:HEM600 3.4 33.8 1.0 CHC B:HEM600 3.4 38.1 1.0 CHA B:HEM600 3.4 39.7 1.0 HA B:CYS442 3.6 51.6 1.0 CA B:CYS442 4.0 43.0 1.0 HB3 B:CYS442 4.2 55.4 1.0 HG21 B:THR306 4.2 58.0 1.0 C2D B:HEM600 4.2 33.4 1.0 C3D B:HEM600 4.3 40.4 1.0 H B:GLY444 4.3 55.3 1.0 C3A B:HEM600 4.3 40.4 1.0 C2C B:HEM600 4.3 33.2 1.0 C3C B:HEM600 4.3 38.5 1.0 C27 B:3NR601 4.3 37.7 1.0 C2B B:HEM600 4.3 34.4 1.0 C3B B:HEM600 4.3 27.7 1.0 C2A B:HEM600 4.3 40.8 1.0 HHB B:HEM600 4.4 40.6 1.0 HHD B:HEM600 4.4 45.1 1.0 HD1 B:PHE435 4.4 43.1 1.0 HHC B:HEM600 4.4 45.7 1.0 HHA B:HEM600 4.4 47.7 1.0 C31 B:3NR601 4.4 38.9 1.0 H B:ILE443 4.7 56.5 1.0 HB1 B:ALA302 4.8 52.2 1.0 C32 B:3NR601 4.9 38.5 1.0 C B:CYS442 5.0 41.8 1.0

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


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 Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:43.6 occ:1.00 FE C:HEM600 0.0 43.6 1.0 ND C:HEM600 2.0 31.0 1.0 NB C:HEM600 2.0 34.0 1.0 NA C:HEM600 2.1 43.4 1.0 NC C:HEM600 2.1 52.0 1.0 N29 C:3NR601 2.3 42.5 1.0 SG C:CYS442 2.6 47.5 1.0 C28 C:3NR601 3.0 34.4 1.0 C4D C:HEM600 3.0 32.6 1.0 C1C C:HEM600 3.0 41.5 1.0 C1B C:HEM600 3.1 43.5 1.0 C1A C:HEM600 3.1 30.3 1.0 C4A C:HEM600 3.1 33.9 1.0 C4B C:HEM600 3.1 36.8 1.0 C1D C:HEM600 3.1 44.0 1.0 C4C C:HEM600 3.1 35.4 1.0 HB2 C:CYS442 3.2 50.2 1.0 C30 C:3NR601 3.2 44.2 1.0 CHC C:HEM600 3.4 41.2 1.0 CHA C:HEM600 3.4 39.2 1.0 CHB C:HEM600 3.4 38.5 1.0 CHD C:HEM600 3.5 45.7 1.0 CB C:CYS442 3.5 41.9 1.0 HA C:CYS442 3.7 47.8 1.0 HG21 C:THR306 4.1 52.2 1.0 CA C:CYS442 4.2 39.9 1.0 C3D C:HEM600 4.3 30.4 1.0 C3A C:HEM600 4.3 35.9 1.0 C2C C:HEM600 4.3 45.6 1.0 C2A C:HEM600 4.3 37.3 1.0 C2B C:HEM600 4.3 33.7 1.0 C2D C:HEM600 4.3 32.3 1.0 C3B C:HEM600 4.3 35.3 1.0 HB3 C:CYS442 4.3 50.2 1.0 C3C C:HEM600 4.3 44.5 1.0 HD1 C:PHE435 4.3 52.9 1.0 C27 C:3NR601 4.4 40.4 1.0 H C:GLY444 4.4 42.2 1.0 HHC C:HEM600 4.4 49.5 1.0 HHA C:HEM600 4.4 47.0 1.0 HHB C:HEM600 4.4 46.2 1.0 HHD C:HEM600 4.4 54.8 1.0 C31 C:3NR601 4.5 40.0 1.0 HB1 C:ALA302 4.6 47.3 1.0 H C:ILE443 4.7 45.8 1.0 C32 C:3NR601 5.0 35.4 1.0

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


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 Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:0.5 occ:1.00 FE D:HEM600 0.0 0.5 1.0 NA D:HEM600 2.0 74.8 1.0 NB D:HEM600 2.0 39.5 1.0 ND D:HEM600 2.1 40.3 1.0 NC D:HEM600 2.1 70.7 1.0 N29 D:3NR601 2.4 41.8 1.0 SG D:CYS442 2.6 68.0 1.0 HB2 D:CYS442 3.0 63.7 1.0 C1A D:HEM600 3.0 41.6 1.0 C4B D:HEM600 3.0 62.6 1.0 C4D D:HEM600 3.0 46.9 1.0 C1C D:HEM600 3.0 37.0 1.0 C28 D:3NR601 3.0 40.4 1.0 C4A D:HEM600 3.1 43.5 1.0 C1B D:HEM600 3.1 49.8 1.0 C1D D:HEM600 3.1 47.7 1.0 C4C D:HEM600 3.2 37.1 1.0 CB D:CYS442 3.3 53.1 1.0 CHA D:HEM600 3.3 45.4 1.0 CHC D:HEM600 3.4 40.7 1.0 C30 D:3NR601 3.4 45.9 1.0 HA D:CYS442 3.4 60.3 1.0 CHB D:HEM600 3.5 54.0 1.0 CHD D:HEM600 3.6 41.9 1.0 CA D:CYS442 3.9 50.2 1.0 HB3 D:CYS442 4.1 63.7 1.0 HG21 D:THR306 4.2 58.7 1.0 C2A D:HEM600 4.2 43.9 1.0 C3B D:HEM600 4.2 49.4 1.0 C3A D:HEM600 4.3 44.4 1.0 C3D D:HEM600 4.3 35.8 1.0 C2C D:HEM600 4.3 55.3 1.0 C2B D:HEM600 4.3 43.9 1.0 H D:GLY444 4.3 54.4 1.0 C2D D:HEM600 4.3 37.0 1.0 HHA D:HEM600 4.3 54.5 1.0 HHC D:HEM600 4.3 48.8 1.0 C3C D:HEM600 4.4 45.6 1.0 C27 D:3NR601 4.4 38.4 1.0 HD1 D:PHE435 4.4 63.2 1.0 HHB D:HEM600 4.4 64.8 1.0 H D:ILE443 4.4 53.6 1.0 HHD D:HEM600 4.5 50.2 1.0 C31 D:3NR601 4.7 38.3 1.0 HB1 D:ALA302 4.7 50.8 1.0 C D:CYS442 4.9 43.1 1.0 N D:ILE443 4.9 44.6 1.0 N D:CYS442 5.0 41.3 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