Iron in PDB 6wr1: Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y with Inhibitor Abiraterone

All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y with Inhibitor Abiraterone:
1.14.14.19; 1.14.14.32;

The structure of Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y with Inhibitor Abiraterone, PDB code: 6wr1 was solved by E.M.Petrunak, A.G.Bart, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.23 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.056, 105.004, 108.544, 90, 101.02, 90
R / Rfree (%)	19 / 21.8

The binding sites of Iron atom in the Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y with Inhibitor Abiraterone (pdb code 6wr1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y with Inhibitor Abiraterone, PDB code: 6wr1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y 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 N52Y with Inhibitor Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:25.4 occ:1.00 FE A:HEM600 0.0 25.4 1.0 NC A:HEM600 2.0 25.8 1.0 NA A:HEM600 2.0 25.0 1.0 NB A:HEM600 2.0 19.7 1.0 ND A:HEM600 2.1 20.7 1.0 N22 A:AER601 2.4 26.7 1.0 SG A:CYS442 2.4 25.6 1.0 C4A A:HEM600 3.0 21.7 1.0 C4C A:HEM600 3.0 24.4 1.0 C1B A:HEM600 3.0 27.5 1.0 C1C A:HEM600 3.0 22.4 1.0 C4B A:HEM600 3.1 22.5 1.0 C1D A:HEM600 3.1 26.6 1.0 C1A A:HEM600 3.1 23.5 1.0 C4D A:HEM600 3.1 23.0 1.0 HB2 A:CYS442 3.1 31.4 1.0 H23 A:AER601 3.2 29.3 1.0 C23 A:AER601 3.2 24.4 1.0 H21 A:AER601 3.2 29.1 1.0 C21 A:AER601 3.3 24.2 1.0 CB A:CYS442 3.3 26.1 1.0 CHB A:HEM600 3.4 27.2 1.0 CHD A:HEM600 3.4 27.4 1.0 CHC A:HEM600 3.4 23.8 1.0 CHA A:HEM600 3.5 23.9 1.0 HA A:CYS442 3.6 31.3 1.0 CA A:CYS442 4.0 26.1 1.0 HG21 A:THR306 4.1 34.6 1.0 HB3 A:CYS442 4.1 31.4 1.0 H A:GLY444 4.1 30.8 1.0 C3A A:HEM600 4.2 26.1 1.0 C3C A:HEM600 4.2 26.9 1.0 C2C A:HEM600 4.2 25.7 1.0 C2B A:HEM600 4.3 19.4 1.0 C2A A:HEM600 4.3 25.9 1.0 C3B A:HEM600 4.3 21.2 1.0 HD1 A:PHE435 4.3 28.9 1.0 C2D A:HEM600 4.3 22.4 1.0 C3D A:HEM600 4.3 22.9 1.0 HHB A:HEM600 4.3 32.6 1.0 HHC A:HEM600 4.4 28.6 1.0 HHD A:HEM600 4.4 32.9 1.0 HHA A:HEM600 4.4 28.7 1.0 C24 A:AER601 4.4 28.1 1.0 C20 A:AER601 4.5 27.3 1.0 H A:ILE443 4.6 31.5 1.0 HB1 A:ALA302 4.7 34.6 1.0 C A:CYS442 4.9 28.9 1.0 HA3 A:GLY444 4.9 32.2 1.0 N A:ILE443 5.0 26.3 1.0 N A:GLY444 5.0 25.6 1.0 C25 A:AER601 5.0 26.6 1.0

Iron binding site 2 out of 2 in the Human Steroidogenic Cytochrome P450 17A1 Mutant N52Y 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 N52Y with Inhibitor Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:24.8 occ:1.00 FE B:HEM600 0.0 24.8 1.0 NB B:HEM600 2.0 22.4 1.0 NC B:HEM600 2.0 27.6 1.0 ND B:HEM600 2.0 24.7 1.0 NA B:HEM600 2.1 25.1 1.0 N22 B:AER601 2.4 26.7 1.0 SG B:CYS442 2.4 27.1 1.0 C4C B:HEM600 3.0 27.4 1.0 C1B B:HEM600 3.0 25.2 1.0 C1C B:HEM600 3.0 27.8 1.0 C1D B:HEM600 3.0 27.2 1.0 C4A B:HEM600 3.1 24.3 1.0 C4B B:HEM600 3.1 26.7 1.0 HB2 B:CYS442 3.1 29.1 1.0 C4D B:HEM600 3.1 27.2 1.0 C1A B:HEM600 3.1 25.6 1.0 C23 B:AER601 3.2 29.9 1.0 H23 B:AER601 3.2 35.8 1.0 H21 B:AER601 3.2 34.4 1.0 C21 B:AER601 3.2 28.6 1.0 CB B:CYS442 3.3 24.3 1.0 CHD B:HEM600 3.4 27.6 1.0 CHB B:HEM600 3.4 26.6 1.0 CHC B:HEM600 3.4 26.5 1.0 CHA B:HEM600 3.5 25.3 1.0 HA B:CYS442 3.6 29.7 1.0 CA B:CYS442 4.0 24.8 1.0 HG21 B:THR306 4.1 32.7 1.0 HB3 B:CYS442 4.1 29.1 1.0 H B:GLY444 4.1 34.7 1.0 C3C B:HEM600 4.2 30.2 1.0 C2C B:HEM600 4.2 27.5 1.0 C2B B:HEM600 4.2 25.0 1.0 C3B B:HEM600 4.3 23.2 1.0 C3A B:HEM600 4.3 27.6 1.0 C2D B:HEM600 4.3 28.6 1.0 C2A B:HEM600 4.3 25.7 1.0 C3D B:HEM600 4.3 27.2 1.0 HD2 B:PHE435 4.3 30.7 1.0 HHD B:HEM600 4.4 33.2 1.0 HHB B:HEM600 4.4 31.9 1.0 HHC B:HEM600 4.4 31.8 1.0 C24 B:AER601 4.4 25.4 1.0 HHA B:HEM600 4.5 30.4 1.0 H B:ILE443 4.5 31.5 1.0 C20 B:AER601 4.5 28.4 1.0 HB1 B:ALA302 4.6 36.2 1.0 C B:CYS442 4.9 26.9 1.0 N B:ILE443 4.9 26.2 1.0 N B:GLY444 4.9 28.9 1.0 HA3 B:GLY444 4.9 36.6 1.0 C25 B:AER601 4.9 27.1 1.0

E.M.Petrunak, A.G.Bart, E.E.Scott, R.J.Auchus. Human Cytochrome P450 17A1 Structures with Metabolites of Prostate Cancer Drug Abiraterone Reveal Substrate-Binding Plasticity and A Second Steroid Binding Site To Be Published.