Iron in PDB 5irq: Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel

All present enzymatic activity of Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel:
1.14.14.19; 4.1.2.30;

The structure of Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel, PDB code: 5irq 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)	39.29 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.168, 153.204, 168.119, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.9

The binding sites of Iron atom in the Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel (pdb code 5irq). 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 Inhibitors (R)- and (S)- Orteronel, PDB code: 5irq:
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 Inhibitors (R)- and (S)- Orteronel


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 Inhibitors (R)- and (S)- Orteronel within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:39.8 occ:1.00 FE A:HEM600 0.0 39.8 1.0 ND A:HEM600 2.0 34.1 1.0 NA A:HEM600 2.1 30.9 1.0 NB A:HEM600 2.1 29.8 1.0 NC A:HEM600 2.1 40.7 1.0 N17 A:6D7601 2.5 30.0 1.0 SG A:CYS442 2.8 34.4 1.0 H181 A:6D7601 2.9 46.3 1.0 C18 A:6D7601 2.9 38.6 1.0 C1A A:HEM600 3.1 26.6 1.0 C4B A:HEM600 3.1 20.9 1.0 C4D A:HEM600 3.1 29.5 1.0 C1C A:HEM600 3.1 36.7 1.0 C4A A:HEM600 3.1 28.5 1.0 C1D A:HEM600 3.1 32.2 1.0 C1B A:HEM600 3.1 26.5 1.0 C4C A:HEM600 3.1 25.1 1.0 HB2 A:CYS442 3.2 37.6 1.0 CHC A:HEM600 3.4 30.0 1.0 CHA A:HEM600 3.4 32.6 1.0 CHB A:HEM600 3.4 27.1 1.0 CHD A:HEM600 3.5 34.3 1.0 CB A:CYS442 3.5 31.3 1.0 C16 A:6D7601 3.6 39.3 1.0 HA A:CYS442 3.7 44.2 1.0 H161 A:6D7601 4.0 47.1 1.0 C19 A:6D7601 4.1 39.9 1.0 CA A:CYS442 4.2 36.8 1.0 C2A A:HEM600 4.3 33.1 1.0 C3A A:HEM600 4.3 28.6 1.0 HG1 A:THR306 4.3 64.0 1.0 C3D A:HEM600 4.3 30.2 1.0 C2D A:HEM600 4.3 27.6 1.0 C3B A:HEM600 4.3 32.4 1.0 C2B A:HEM600 4.3 32.3 1.0 C2C A:HEM600 4.3 34.3 1.0 C3C A:HEM600 4.3 31.8 1.0 HB3 A:CYS442 4.4 37.6 1.0 HHC A:HEM600 4.4 36.0 1.0 HHA A:HEM600 4.4 39.1 1.0 HHB A:HEM600 4.4 32.5 1.0 HHD A:HEM600 4.4 41.1 1.0 N15 A:6D7601 4.4 42.1 1.0 H A:GLY444 4.5 47.3 1.0 HD1 A:PHE435 4.5 35.8 1.0 HB1 A:ALA302 4.6 50.0 1.0 H A:ILE443 4.6 41.4 1.0 HG21 A:THR306 4.9 32.3 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel


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 Inhibitors (R)- and (S)- Orteronel within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:33.8 occ:1.00 FE B:HEM600 0.0 33.8 1.0 NA B:HEM600 2.1 29.3 1.0 NC B:HEM600 2.1 39.2 1.0 NB B:HEM600 2.1 27.1 1.0 ND B:HEM600 2.1 37.9 1.0 N17 B:6D7601 2.5 33.1 1.0 SG B:CYS442 2.7 37.6 1.0 H181 B:6D7601 3.0 56.6 1.0 C18 B:6D7601 3.0 47.2 1.0 C4A B:HEM600 3.0 35.1 1.0 C1C B:HEM600 3.1 35.3 1.0 C1A B:HEM600 3.1 31.1 1.0 C1B B:HEM600 3.1 32.0 1.0 C4C B:HEM600 3.1 31.3 1.0 C1D B:HEM600 3.1 37.1 1.0 C4B B:HEM600 3.1 31.1 1.0 C4D B:HEM600 3.1 31.5 1.0 HB2 B:CYS442 3.2 43.2 1.0 CHB B:HEM600 3.4 37.6 1.0 CHC B:HEM600 3.4 33.0 1.0 CHD B:HEM600 3.4 32.3 1.0 CHA B:HEM600 3.5 31.5 1.0 CB B:CYS442 3.5 36.0 1.0 C16 B:6D7601 3.7 41.4 1.0 HA B:CYS442 3.7 53.0 1.0 H161 B:6D7601 4.1 49.7 1.0 CA B:CYS442 4.2 44.1 1.0 C3A B:HEM600 4.3 39.0 1.0 C19 B:6D7601 4.3 47.9 1.0 C2A B:HEM600 4.3 34.7 1.0 C2C B:HEM600 4.3 34.0 1.0 C2B B:HEM600 4.3 39.0 1.0 C3C B:HEM600 4.3 38.9 1.0 C2D B:HEM600 4.3 31.4 1.0 C3D B:HEM600 4.3 31.5 1.0 C3B B:HEM600 4.3 37.6 1.0 HB3 B:CYS442 4.3 43.2 1.0 H B:GLY444 4.3 52.8 1.0 HHC B:HEM600 4.4 39.5 1.0 HHB B:HEM600 4.4 45.1 1.0 HHD B:HEM600 4.4 38.8 1.0 HHA B:HEM600 4.4 37.8 1.0 HG21 B:THR306 4.5 67.1 1.0 HB1 B:ALA302 4.5 49.4 1.0 HD1 B:PHE435 4.5 37.0 1.0 N15 B:6D7601 4.5 45.9 1.0 H B:ILE443 4.6 48.5 1.0 HG21 B:VAL366 4.8 60.1 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel


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 Inhibitors (R)- and (S)- Orteronel within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:38.4 occ:1.00 FE C:HEM600 0.0 38.4 1.0 NC C:HEM600 2.0 41.8 1.0 NB C:HEM600 2.1 34.3 1.0 ND C:HEM600 2.1 28.4 1.0 NA C:HEM600 2.1 30.4 1.0 N20 C:7D6601 2.1 34.1 1.0 SG C:CYS442 2.8 31.0 1.0 C1C C:HEM600 3.0 19.6 1.0 C4A C:HEM600 3.0 22.5 1.0 C1A C:HEM600 3.1 21.2 1.0 C1B C:HEM600 3.1 29.5 1.0 C19 C:7D6601 3.1 31.0 1.0 C4C C:HEM600 3.1 23.1 1.0 C1D C:HEM600 3.1 28.4 1.0 C4B C:HEM600 3.1 26.4 1.0 C4D C:HEM600 3.1 31.3 1.0 C21 C:7D6601 3.2 38.3 1.0 H191 C:7D6601 3.2 37.2 1.0 HB2 C:CYS442 3.3 35.3 1.0 H211 C:7D6601 3.4 46.0 1.0 CHC C:HEM600 3.4 28.3 1.0 CHB C:HEM600 3.4 25.7 1.0 CHD C:HEM600 3.4 30.3 1.0 CHA C:HEM600 3.4 27.2 1.0 CB C:CYS442 3.5 29.4 1.0 HA C:CYS442 3.6 42.0 1.0 CA C:CYS442 4.1 35.0 1.0 C3A C:HEM600 4.2 30.9 1.0 HG21 C:THR306 4.3 53.3 1.0 C2A C:HEM600 4.3 34.9 1.0 C2C C:HEM600 4.3 36.2 1.0 N17 C:7D6601 4.3 43.5 1.0 C3C C:HEM600 4.3 35.0 1.0 C2B C:HEM600 4.3 30.8 1.0 H C:GLY444 4.3 37.2 1.0 C2D C:HEM600 4.3 28.5 1.0 C3D C:HEM600 4.3 29.8 1.0 C3B C:HEM600 4.3 31.3 1.0 C18 C:7D6601 4.4 40.5 1.0 HHC C:HEM600 4.4 34.0 1.0 HHB C:HEM600 4.4 30.8 1.0 HB3 C:CYS442 4.4 35.3 1.0 HHD C:HEM600 4.4 36.3 1.0 HHA C:HEM600 4.4 32.7 1.0 HD1 C:PHE435 4.6 40.4 1.0 H C:ILE443 4.6 41.7 1.0 HB1 C:ALA302 4.7 42.8 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 17A1 Bound to Inhibitors (R)- and (S)- Orteronel


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 Inhibitors (R)- and (S)- Orteronel within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe602 b:44.3 occ:1.00 FE D:HEM602 0.0 44.3 1.0 NB D:HEM602 2.1 39.4 1.0 NA D:HEM602 2.1 33.4 1.0 NC D:HEM602 2.1 37.0 1.0 ND D:HEM602 2.1 36.7 1.0 N20 D:7D6601 2.1 33.1 1.0 SG D:CYS442 2.8 45.5 1.0 C19 D:7D6601 3.0 45.5 1.0 C1C D:HEM602 3.0 30.3 1.0 C1A D:HEM602 3.1 31.2 1.0 C4A D:HEM602 3.1 32.0 1.0 C4B D:HEM602 3.1 44.2 1.0 C4D D:HEM602 3.1 35.5 1.0 C1B D:HEM602 3.1 47.0 1.0 C1D D:HEM602 3.1 35.6 1.0 C4C D:HEM602 3.1 32.9 1.0 H191 D:7D6601 3.1 54.7 1.0 C21 D:7D6601 3.2 47.1 1.0 HB2 D:CYS442 3.2 47.2 1.0 CHC D:HEM602 3.4 37.2 1.0 H211 D:7D6601 3.4 56.5 1.0 CHA D:HEM602 3.4 36.8 1.0 CHB D:HEM602 3.4 37.5 1.0 CHD D:HEM602 3.5 34.9 1.0 CB D:CYS442 3.5 39.3 1.0 HA D:CYS442 3.6 51.4 1.0 CA D:CYS442 4.1 42.9 1.0 N17 D:7D6601 4.2 49.1 1.0 C2A D:HEM602 4.2 43.1 1.0 C3A D:HEM602 4.3 40.0 1.0 C2C D:HEM602 4.3 37.6 1.0 C2B D:HEM602 4.3 39.6 1.0 C3D D:HEM602 4.3 29.2 1.0 C3B D:HEM602 4.3 45.1 1.0 C2D D:HEM602 4.3 32.0 1.0 C3C D:HEM602 4.3 45.9 1.0 C18 D:7D6601 4.3 48.7 1.0 HHC D:HEM602 4.4 44.7 1.0 HB3 D:CYS442 4.4 47.2 1.0 HHA D:HEM602 4.4 44.2 1.0 HHB D:HEM602 4.4 45.0 1.0 HHD D:HEM602 4.4 41.8 1.0 H D:GLY444 4.5 43.6 1.0 HG1 D:THR306 4.6 68.2 1.0 H D:ILE443 4.6 47.0 1.0 HD1 D:PHE435 4.6 64.3 1.0 HB1 D:ALA302 4.7 57.2 1.0 HG21 D:THR306 4.8 64.8 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