Iron in PDB 4nkv: Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone

All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone:
1.14.99.9; 4.1.2.30;

The structure of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone, PDB code: 4nkv 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)	38.59 / 2.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.670, 153.251, 167.664, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.2

The binding sites of Iron atom in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone (pdb code 4nkv). 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 Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone, PDB code: 4nkv:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:44.3 occ:1.00 FE A:HEM600 0.0 44.3 1.0 NB A:HEM600 1.9 32.5 1.0 NA A:HEM600 2.0 42.4 1.0 ND A:HEM600 2.0 44.8 1.0 NC A:HEM600 2.1 46.8 1.0 N22 A:AER601 2.4 36.0 1.0 SG A:CYS442 2.6 45.4 1.0 C1B A:HEM600 3.0 41.3 1.0 C4A A:HEM600 3.0 43.7 1.0 C4B A:HEM600 3.0 35.9 1.0 C1A A:HEM600 3.0 45.2 1.0 C1D A:HEM600 3.0 47.2 1.0 C4D A:HEM600 3.0 50.3 1.0 C1C A:HEM600 3.1 42.0 1.0 C4C A:HEM600 3.1 43.9 1.0 H21 A:AER601 3.1 40.4 1.0 HB2 A:CYS442 3.2 63.8 1.0 C21 A:AER601 3.2 33.7 1.0 CHB A:HEM600 3.4 38.0 1.0 C23 A:AER601 3.4 30.6 1.0 CHA A:HEM600 3.4 43.4 1.0 CHC A:HEM600 3.4 42.9 1.0 CB A:CYS442 3.4 53.1 1.0 CHD A:HEM600 3.4 48.8 1.0 H23 A:AER601 3.5 36.8 1.0 HA A:CYS442 3.6 64.1 1.0 CA A:CYS442 4.1 53.4 1.0 HG21 A:THR306 4.1 46.4 1.0 C3A A:HEM600 4.2 49.8 1.0 H A:GLY444 4.2 59.6 1.0 C2B A:HEM600 4.2 47.5 1.0 C3B A:HEM600 4.2 37.5 1.0 C2A A:HEM600 4.2 52.0 1.0 HB3 A:CYS442 4.3 63.8 1.0 C2D A:HEM600 4.3 44.5 1.0 HHB A:HEM600 4.3 45.6 1.0 C2C A:HEM600 4.3 43.0 1.0 C3D A:HEM600 4.3 49.8 1.0 C3C A:HEM600 4.3 45.1 1.0 HHC A:HEM600 4.3 51.4 1.0 HHA A:HEM600 4.4 52.1 1.0 HHD A:HEM600 4.4 58.6 1.0 HD1 A:PHE435 4.4 55.7 1.0 C20 A:AER601 4.5 35.0 1.0 H A:ILE443 4.5 68.6 1.0 HB1 A:ALA302 4.6 62.4 1.0 C24 A:AER601 4.6 37.5 1.0 C A:CYS442 5.0 53.8 1.0 N A:ILE443 5.0 57.1 1.0 HA3 A:GLY444 5.0 54.7 1.0

Iron binding site 2 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:41.5 occ:1.00 FE B:HEM600 0.0 41.5 1.0 NB B:HEM600 2.0 31.1 1.0 NC B:HEM600 2.0 40.2 1.0 ND B:HEM600 2.0 35.9 1.0 NA B:HEM600 2.1 32.8 1.0 H23 B:AER601 2.1 50.9 1.0 N22 B:AER601 2.2 45.7 1.0 C23 B:AER601 2.5 42.4 1.0 SG B:CYS442 2.5 44.0 1.0 C4B B:HEM600 3.0 36.5 1.0 C1C B:HEM600 3.0 43.5 1.0 C1B B:HEM600 3.0 34.9 1.0 C1D B:HEM600 3.0 42.0 1.0 C4D B:HEM600 3.0 38.0 1.0 C4C B:HEM600 3.0 44.0 1.0 C1A B:HEM600 3.1 43.0 1.0 C4A B:HEM600 3.1 34.7 1.0 HB2 B:CYS442 3.1 59.2 1.0 CB B:CYS442 3.4 49.4 1.0 CHC B:HEM600 3.4 39.1 1.0 CHD B:HEM600 3.4 45.5 1.0 CHA B:HEM600 3.4 41.6 1.0 CHB B:HEM600 3.4 38.5 1.0 C21 B:AER601 3.5 35.9 1.0 HA B:CYS442 3.6 57.5 1.0 C24 B:AER601 3.8 30.9 1.0 H21 B:AER601 3.9 43.1 1.0 CA B:CYS442 4.0 47.9 1.0 H B:GLY444 4.1 63.8 1.0 HB3 B:CYS442 4.2 59.2 1.0 C3B B:HEM600 4.2 40.9 1.0 C2B B:HEM600 4.2 41.7 1.0 HG21 B:THR306 4.2 53.8 1.0 C2C B:HEM600 4.2 37.2 1.0 C2D B:HEM600 4.2 35.9 1.0 C3C B:HEM600 4.3 39.6 1.0 C3D B:HEM600 4.3 48.5 1.0 C2A B:HEM600 4.3 46.7 1.0 C3A B:HEM600 4.3 44.4 1.0 HHC B:HEM600 4.3 46.9 1.0 HHD B:HEM600 4.4 54.5 1.0 HHA B:HEM600 4.4 49.9 1.0 HHB B:HEM600 4.4 46.2 1.0 HD1 B:PHE435 4.4 46.7 1.0 H24 B:AER601 4.4 37.1 1.0 H B:ILE443 4.5 59.1 1.0 C20 B:AER601 4.5 32.9 1.0 C25 B:AER601 4.6 29.1 1.0 HB1 B:ALA302 4.7 61.5 1.0 HA3 B:GLY444 4.9 52.0 1.0 C B:CYS442 4.9 44.5 1.0 N B:ILE443 4.9 49.2 1.0 N B:GLY444 4.9 53.2 1.0

Iron binding site 3 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:36.8 occ:1.00 FE C:HEM600 0.0 36.8 1.0 NA C:HEM600 2.0 47.7 1.0 NB C:HEM600 2.0 44.4 1.0 ND C:HEM600 2.0 33.3 1.0 NC C:HEM600 2.1 47.3 1.0 N22 C:AER601 2.2 30.1 1.0 SG C:CYS442 2.5 40.3 1.0 H23 C:AER601 2.9 38.4 1.0 C4A C:HEM600 3.0 39.4 1.0 C23 C:AER601 3.0 32.0 1.0 C1A C:HEM600 3.0 39.8 1.0 C1B C:HEM600 3.0 49.9 1.0 C4B C:HEM600 3.0 46.5 1.0 C4D C:HEM600 3.0 48.3 1.0 C1C C:HEM600 3.1 39.9 1.0 C1D C:HEM600 3.1 43.9 1.0 C4C C:HEM600 3.1 41.6 1.0 C21 C:AER601 3.3 38.7 1.0 HB2 C:CYS442 3.3 55.9 1.0 CHB C:HEM600 3.3 47.4 1.0 CHA C:HEM600 3.4 40.7 1.0 H21 C:AER601 3.4 46.4 1.0 CHC C:HEM600 3.4 42.2 1.0 CHD C:HEM600 3.4 50.8 1.0 CB C:CYS442 3.5 46.5 1.0 HA C:CYS442 3.7 57.7 1.0 CA C:CYS442 4.1 48.1 1.0 HG21 C:THR306 4.2 54.2 1.0 C3A C:HEM600 4.2 45.4 1.0 C2A C:HEM600 4.2 53.1 1.0 C2B C:HEM600 4.2 44.6 1.0 H C:GLY444 4.2 41.9 1.0 C3B C:HEM600 4.2 40.5 1.0 HHB C:HEM600 4.3 56.9 1.0 HB3 C:CYS442 4.3 55.9 1.0 C2C C:HEM600 4.3 47.4 1.0 C3D C:HEM600 4.3 39.2 1.0 C2D C:HEM600 4.3 39.4 1.0 C3C C:HEM600 4.3 43.9 1.0 HD1 C:PHE435 4.3 59.7 1.0 C24 C:AER601 4.3 33.6 1.0 HHA C:HEM600 4.4 48.9 1.0 HHC C:HEM600 4.4 50.7 1.0 HHD C:HEM600 4.4 61.0 1.0 C20 C:AER601 4.6 35.2 1.0 H C:ILE443 4.7 42.6 1.0 HB1 C:ALA302 4.8 51.2 1.0 C25 C:AER601 4.9 30.9 1.0

Iron binding site 4 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Steroidogenic Cytochrome P450 17A1 Mutant A105L with Inhibitor Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:44.2 occ:1.00 FE D:HEM600 0.0 44.2 1.0 NB D:HEM600 2.0 45.5 1.0 NA D:HEM600 2.0 57.5 1.0 ND D:HEM600 2.0 40.6 1.0 NC D:HEM600 2.1 56.9 1.0 SG D:CYS442 2.5 47.2 1.0 N22 D:AER601 2.7 34.8 1.0 C4B D:HEM600 3.0 51.2 1.0 C1A D:HEM600 3.0 46.9 1.0 C4D D:HEM600 3.0 47.1 1.0 C1B D:HEM600 3.0 59.6 1.0 C1C D:HEM600 3.0 46.8 1.0 C4A D:HEM600 3.0 55.4 1.0 C1D D:HEM600 3.1 51.6 1.0 C4C D:HEM600 3.1 50.4 1.0 HB2 D:CYS442 3.2 62.3 1.0 CHA D:HEM600 3.4 47.8 1.0 H21 D:AER601 3.4 41.1 1.0 CHC D:HEM600 3.4 48.9 1.0 CHB D:HEM600 3.4 51.3 1.0 CHD D:HEM600 3.4 53.4 1.0 CB D:CYS442 3.4 51.9 1.0 C21 D:AER601 3.5 34.3 1.0 HA D:CYS442 3.6 65.5 1.0 C23 D:AER601 3.7 39.9 1.0 H23 D:AER601 3.7 47.8 1.0 HG21 D:THR306 4.0 61.8 1.0 CA D:CYS442 4.1 54.6 1.0 C3B D:HEM600 4.2 55.0 1.0 C2A D:HEM600 4.2 52.7 1.0 C2B D:HEM600 4.2 62.0 1.0 C3A D:HEM600 4.2 54.3 1.0 C3D D:HEM600 4.3 47.0 1.0 HB3 D:CYS442 4.3 62.3 1.0 C2D D:HEM600 4.3 41.7 1.0 C2C D:HEM600 4.3 55.1 1.0 C3C D:HEM600 4.3 63.9 1.0 H D:GLY444 4.3 65.3 1.0 HHA D:HEM600 4.3 57.4 1.0 HHB D:HEM600 4.3 61.6 1.0 HHC D:HEM600 4.4 58.7 1.0 HHD D:HEM600 4.4 64.0 1.0 HD1 D:PHE435 4.5 77.4 1.0 HB1 D:ALA302 4.6 66.7 1.0 H D:ILE443 4.6 49.1 1.0 C20 D:AER601 4.8 34.0 1.0 CG2 D:THR306 5.0 51.5 1.0 C24 D:AER601 5.0 36.5 1.0 C D:CYS442 5.0 42.2 1.0

E.M.Petrunak, N.M.Devore, P.R.Porubsky, E.E.Scott. Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates. J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
PubMed: 25301938
DOI: 10.1074/JBC.M114.610998