Iron in PDB 5irv: Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464

All present enzymatic activity of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464:
1.14.14.19; 4.1.2.30;

The structure of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464, PDB code: 5irv was solved by E.E.Scott, E.M.Petrunak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.44 / 3.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.954, 153.499, 169.035, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.8

The structure of Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 also contains other interesting chemical elements:

Fluorine

(F)

16 atoms

The binding sites of Iron atom in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464 (pdb code 5irv). 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 Bound to Inhibitor Vt-464, PDB code: 5irv:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464


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 Bound to Inhibitor Vt-464 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 ND A:HEM600 2.0 38.4 1.0 NA A:HEM600 2.0 37.5 1.0 NB A:HEM600 2.0 39.1 1.0 NC A:HEM600 2.1 35.4 1.0 N27 A:6D8601 2.2 49.9 1.0 SG A:CYS442 2.7 56.7 1.0 C4D A:HEM600 3.0 44.0 1.0 C1A A:HEM600 3.0 54.4 1.0 C4B A:HEM600 3.0 47.4 1.0 C1C A:HEM600 3.0 43.3 1.0 C4A A:HEM600 3.1 45.3 1.0 C1D A:HEM600 3.1 43.8 1.0 C1B A:HEM600 3.1 39.5 1.0 N26 A:6D8601 3.1 49.8 1.0 C4C A:HEM600 3.2 38.1 1.0 H261 A:6D8601 3.2 59.7 1.0 HB2 A:CYS442 3.2 67.6 1.0 N28 A:6D8601 3.3 42.3 1.0 CHA A:HEM600 3.3 49.0 1.0 CHC A:HEM600 3.4 48.8 1.0 CHB A:HEM600 3.5 42.5 1.0 CHD A:HEM600 3.5 42.6 1.0 CB A:CYS442 3.5 56.3 1.0 HA A:CYS442 3.6 54.0 1.0 CA A:CYS442 4.1 45.0 1.0 C3D A:HEM600 4.2 45.2 1.0 C2A A:HEM600 4.2 50.0 1.0 C3B A:HEM600 4.3 42.4 1.0 C2D A:HEM600 4.3 43.2 1.0 C2C A:HEM600 4.3 43.2 1.0 C3A A:HEM600 4.3 44.2 1.0 C2B A:HEM600 4.3 44.9 1.0 HHA A:HEM600 4.3 58.9 1.0 C25 A:6D8601 4.3 44.9 1.0 HHC A:HEM600 4.3 58.6 1.0 C3C A:HEM600 4.3 38.5 1.0 HB3 A:CYS442 4.4 67.6 1.0 HB1 A:ALA302 4.4 67.1 1.0 C24 A:6D8601 4.4 39.5 1.0 HHB A:HEM600 4.4 51.0 1.0 H A:GLY444 4.5 60.7 1.0 HHD A:HEM600 4.5 51.1 1.0 HD2 A:PHE435 4.6 58.6 1.0 H A:ILE443 4.7 45.5 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464


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 Bound to Inhibitor Vt-464 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:39.6 occ:1.00 FE B:HEM600 0.0 39.6 1.0 ND B:HEM600 2.0 42.8 1.0 NB B:HEM600 2.0 43.2 1.0 NA B:HEM600 2.0 39.5 1.0 NC B:HEM600 2.1 44.2 1.0 N27 B:6D8601 2.1 49.9 1.0 SG B:CYS442 2.7 53.8 1.0 H261 B:6D8601 2.7 61.1 1.0 N26 B:6D8601 2.8 50.9 1.0 C4D B:HEM600 3.0 42.1 1.0 C1A B:HEM600 3.0 43.8 1.0 C4B B:HEM600 3.0 48.9 1.0 C1C B:HEM600 3.0 46.9 1.0 C4A B:HEM600 3.1 41.6 1.0 C1D B:HEM600 3.1 50.6 1.0 C1B B:HEM600 3.1 45.6 1.0 C4C B:HEM600 3.1 42.4 1.0 N28 B:6D8601 3.3 45.2 1.0 CHA B:HEM600 3.4 44.6 1.0 HB2 B:CYS442 3.4 66.6 1.0 CHC B:HEM600 3.4 54.1 1.0 CHB B:HEM600 3.5 44.4 1.0 CHD B:HEM600 3.5 48.3 1.0 CB B:CYS442 3.6 55.5 1.0 HA B:CYS442 3.7 64.4 1.0 C25 B:6D8601 4.0 44.9 1.0 CA B:CYS442 4.2 53.6 1.0 C3D B:HEM600 4.2 39.1 1.0 C2A B:HEM600 4.3 46.4 1.0 C3B B:HEM600 4.3 43.8 1.0 C3A B:HEM600 4.3 45.0 1.0 C2D B:HEM600 4.3 44.4 1.0 C2C B:HEM600 4.3 45.4 1.0 C2B B:HEM600 4.3 41.4 1.0 HB1 B:ALA302 4.3 66.4 1.0 C24 B:6D8601 4.3 43.7 1.0 C3C B:HEM600 4.3 41.0 1.0 HHA B:HEM600 4.4 53.6 1.0 HHC B:HEM600 4.4 65.0 1.0 H B:GLY444 4.4 53.4 1.0 HHB B:HEM600 4.4 53.3 1.0 HHD B:HEM600 4.4 58.0 1.0 HB3 B:CYS442 4.5 66.6 1.0 HD2 B:PHE435 4.6 61.2 1.0 H B:ILE443 4.7 59.6 1.0 H251 B:6D8601 4.8 53.8 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464


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 Bound to Inhibitor Vt-464 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:28.0 occ:1.00 FE C:HEM600 0.0 28.0 1.0 NA C:HEM600 2.0 51.5 1.0 ND C:HEM600 2.0 36.2 1.0 NB C:HEM600 2.0 43.7 1.0 NC C:HEM600 2.1 58.6 1.0 N27 C:6D8601 2.1 42.4 1.0 SG C:CYS442 2.7 41.0 1.0 C4D C:HEM600 3.0 44.7 1.0 C1A C:HEM600 3.0 51.0 1.0 C1C C:HEM600 3.0 54.7 1.0 C4B C:HEM600 3.0 55.2 1.0 N26 C:6D8601 3.1 45.1 1.0 C4A C:HEM600 3.1 49.3 1.0 C1D C:HEM600 3.1 46.1 1.0 C1B C:HEM600 3.1 44.9 1.0 C4C C:HEM600 3.1 52.1 1.0 H261 C:6D8601 3.2 54.1 1.0 N28 C:6D8601 3.2 39.2 1.0 CHA C:HEM600 3.4 51.0 1.0 CHC C:HEM600 3.4 53.1 1.0 CHB C:HEM600 3.5 45.8 1.0 CHD C:HEM600 3.5 56.6 1.0 HB2 C:CYS442 3.6 40.9 1.0 HA C:CYS442 3.7 49.6 1.0 CB C:CYS442 3.7 34.1 1.0 C2A C:HEM600 4.2 45.0 1.0 C25 C:6D8601 4.2 40.7 1.0 C3D C:HEM600 4.2 46.2 1.0 CA C:CYS442 4.3 41.3 1.0 C2C C:HEM600 4.3 48.3 1.0 C3A C:HEM600 4.3 44.9 1.0 C2D C:HEM600 4.3 41.0 1.0 C3B C:HEM600 4.3 55.8 1.0 C2B C:HEM600 4.3 49.4 1.0 C3C C:HEM600 4.3 46.0 1.0 HB1 C:ALA302 4.3 51.0 1.0 C24 C:6D8601 4.3 36.6 1.0 HHA C:HEM600 4.3 61.2 1.0 HHC C:HEM600 4.4 63.7 1.0 H C:GLY444 4.4 52.7 1.0 HHB C:HEM600 4.4 55.0 1.0 HHD C:HEM600 4.4 67.9 1.0 HD2 C:PHE435 4.5 56.9 1.0 HB3 C:CYS442 4.6 40.9 1.0 H C:ILE443 4.6 43.9 1.0 H011 C:6D8601 4.8 44.0 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitor Vt-464


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 Bound to Inhibitor Vt-464 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:42.5 occ:1.00 FE D:HEM600 0.0 42.5 1.0 ND D:HEM600 2.0 45.0 1.0 NA D:HEM600 2.0 59.2 1.0 NB D:HEM600 2.0 42.9 1.0 NC D:HEM600 2.1 60.7 1.0 N27 D:6D8601 2.1 48.3 1.0 H261 D:6D8601 2.7 55.4 1.0 SG D:CYS442 2.7 49.3 1.0 N26 D:6D8601 2.7 46.2 1.0 C4D D:HEM600 3.0 54.8 1.0 C1A D:HEM600 3.0 53.1 1.0 C4B D:HEM600 3.1 56.6 1.0 C1D D:HEM600 3.1 45.0 1.0 C1B D:HEM600 3.1 53.4 1.0 C1C D:HEM600 3.1 56.1 1.0 C4A D:HEM600 3.1 59.2 1.0 C4C D:HEM600 3.1 60.2 1.0 N28 D:6D8601 3.3 44.6 1.0 HB2 D:CYS442 3.4 63.9 1.0 CHA D:HEM600 3.4 55.6 1.0 CHC D:HEM600 3.4 59.9 1.0 CHB D:HEM600 3.4 59.7 1.0 CHD D:HEM600 3.5 57.2 1.0 CB D:CYS442 3.6 53.2 1.0 HA D:CYS442 3.7 66.4 1.0 C25 D:6D8601 4.0 41.8 1.0 CA D:CYS442 4.2 55.3 1.0 C24 D:6D8601 4.2 38.4 1.0 C3D D:HEM600 4.2 49.7 1.0 C2D D:HEM600 4.3 40.6 1.0 C2A D:HEM600 4.3 50.2 1.0 C3B D:HEM600 4.3 60.9 1.0 C3A D:HEM600 4.3 47.3 1.0 C2B D:HEM600 4.3 58.3 1.0 C2C D:HEM600 4.3 50.5 1.0 HB1 D:ALA302 4.3 57.8 1.0 C3C D:HEM600 4.3 53.6 1.0 HHA D:HEM600 4.4 66.7 1.0 HHC D:HEM600 4.4 71.9 1.0 HHB D:HEM600 4.4 71.6 1.0 HHD D:HEM600 4.4 68.7 1.0 HB3 D:CYS442 4.4 63.9 1.0 H D:GLY444 4.5 52.8 1.0 H011 D:6D8601 4.6 54.5 1.0 H251 D:6D8601 4.7 50.1 1.0 HG21 D:THR306 4.7 64.7 1.0 H D:ILE443 4.8 65.0 1.0 HD2 D:PHE435 4.8 66.4 1.0

E.M.Petrunak, S.A.Rogers, J.Aube, E.E.Scott. Structural and Functional Evaluation of Clinically Relevant Inhibitors of Steroidogenic Cytochrome P450 17A1. Drug Metab. Dispos. V. 45 635 2017.
ISSN: ESSN 1521-009X
PubMed: 28373265
DOI: 10.1124/DMD.117.075317