Iron in PDB 5uys: Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog

All present enzymatic activity of Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog:
1.14.14.19; 1.14.14.32;

The structure of Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog, PDB code: 5uys 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 / 2.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.759, 153.180, 168.885, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 24.5

The binding sites of Iron atom in the Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog (pdb code 5uys). 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 with 3ALPHAOH-5ALPHA- Abiraterone Analog, PDB code: 5uys:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog


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 with 3ALPHAOH-5ALPHA- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:28.6 occ:1.00 FE A:HEM600 0.0 28.6 1.0 NA A:HEM600 2.0 29.6 1.0 ND A:HEM600 2.0 26.5 1.0 NB A:HEM600 2.0 21.1 1.0 NC A:HEM600 2.1 28.5 1.0 N13 A:8QD601 2.2 30.1 1.0 SG A:CYS442 2.5 33.0 1.0 H141 A:8QD601 2.8 34.9 1.0 C14 A:8QD601 2.9 29.1 1.0 C1A A:HEM600 3.0 30.1 1.0 C4D A:HEM600 3.0 28.3 1.0 C4B A:HEM600 3.0 23.9 1.0 C1C A:HEM600 3.1 25.3 1.0 C4A A:HEM600 3.1 26.3 1.0 C1D A:HEM600 3.1 27.7 1.0 C1B A:HEM600 3.1 24.1 1.0 C4C A:HEM600 3.1 26.9 1.0 CHA A:HEM600 3.4 23.6 1.0 CHC A:HEM600 3.4 27.0 1.0 C12 A:8QD601 3.4 35.3 1.0 HB2 A:CYS442 3.4 39.3 1.0 CHD A:HEM600 3.5 29.4 1.0 CHB A:HEM600 3.5 25.9 1.0 CB A:CYS442 3.5 32.7 1.0 H121 A:8QD601 3.6 42.3 1.0 HA A:CYS442 3.7 34.3 1.0 CA A:CYS442 4.1 28.6 1.0 HG21 A:THR306 4.2 36.0 1.0 C2A A:HEM600 4.2 27.4 1.0 H A:GLY444 4.2 36.8 1.0 C3A A:HEM600 4.2 26.0 1.0 C3B A:HEM600 4.3 26.7 1.0 C3D A:HEM600 4.3 32.2 1.0 C2D A:HEM600 4.3 24.4 1.0 C2C A:HEM600 4.3 27.6 1.0 C2B A:HEM600 4.3 30.3 1.0 HD1 A:PHE435 4.3 29.5 1.0 C3C A:HEM600 4.3 30.3 1.0 HHA A:HEM600 4.3 28.3 1.0 C09 A:8QD601 4.4 33.9 1.0 HB3 A:CYS442 4.4 39.3 1.0 HHC A:HEM600 4.4 32.4 1.0 HHD A:HEM600 4.4 35.2 1.0 HHB A:HEM600 4.4 31.0 1.0 H A:ILE443 4.5 37.0 1.0 HB1 A:ALA302 4.6 35.4 1.0 C11 A:8QD601 4.7 36.3 1.0 HA3 A:GLY444 4.9 36.2 1.0 N A:ILE443 5.0 30.8 1.0

Iron binding site 2 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog


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 with 3ALPHAOH-5ALPHA- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:28.5 occ:1.00 FE B:HEM600 0.0 28.5 1.0 NB B:HEM600 2.0 23.7 1.0 NC B:HEM600 2.0 29.5 1.0 NA B:HEM600 2.1 23.4 1.0 ND B:HEM600 2.1 17.5 1.0 N13 B:8QD601 2.2 28.6 1.0 SG B:CYS442 2.6 31.2 1.0 H141 B:8QD601 2.8 30.1 1.0 C14 B:8QD601 2.9 25.1 1.0 C4B B:HEM600 3.0 23.3 1.0 C1C B:HEM600 3.0 27.5 1.0 C1A B:HEM600 3.0 24.3 1.0 C4D B:HEM600 3.1 24.9 1.0 C1B B:HEM600 3.1 23.6 1.0 C4A B:HEM600 3.1 27.4 1.0 C1D B:HEM600 3.1 26.6 1.0 C4C B:HEM600 3.1 21.5 1.0 HB2 B:CYS442 3.2 37.3 1.0 CHC B:HEM600 3.3 23.8 1.0 C12 B:8QD601 3.4 28.8 1.0 CHA B:HEM600 3.4 30.3 1.0 CB B:CYS442 3.5 31.1 1.0 CHB B:HEM600 3.5 28.7 1.0 CHD B:HEM600 3.5 29.3 1.0 H121 B:8QD601 3.6 34.6 1.0 HA B:CYS442 3.6 38.9 1.0 CA B:CYS442 4.1 32.4 1.0 HG21 B:THR306 4.1 36.6 1.0 C3B B:HEM600 4.2 26.4 1.0 H B:GLY444 4.3 38.2 1.0 C2A B:HEM600 4.3 26.8 1.0 C2C B:HEM600 4.3 26.9 1.0 C2B B:HEM600 4.3 21.3 1.0 HB3 B:CYS442 4.3 37.3 1.0 C3A B:HEM600 4.3 28.7 1.0 C3C B:HEM600 4.3 25.7 1.0 HHC B:HEM600 4.3 28.5 1.0 C3D B:HEM600 4.3 27.7 1.0 C2D B:HEM600 4.3 18.9 1.0 C09 B:8QD601 4.3 29.6 1.0 HHA B:HEM600 4.4 36.3 1.0 HD1 B:PHE435 4.5 32.7 1.0 HHB B:HEM600 4.5 34.4 1.0 HHD B:HEM600 4.5 35.1 1.0 H B:ILE443 4.6 31.2 1.0 C11 B:8QD601 4.7 30.5 1.0 HB1 B:ALA302 4.7 39.8 1.0 C B:CYS442 4.9 28.8 1.0 N B:ILE443 5.0 26.0 1.0

Iron binding site 3 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog


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 with 3ALPHAOH-5ALPHA- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:25.6 occ:1.00 FE C:HEM600 0.0 25.6 1.0 NA C:HEM600 2.0 30.6 1.0 NB C:HEM600 2.1 19.3 1.0 ND C:HEM600 2.1 25.2 1.0 NC C:HEM600 2.1 25.3 1.0 N13 C:8QD601 2.3 23.3 1.0 SG C:CYS442 2.5 28.1 1.0 H141 C:8QD601 2.7 30.8 1.0 C14 C:8QD601 2.9 25.7 1.0 C1C C:HEM600 3.0 26.3 1.0 C1A C:HEM600 3.0 18.1 1.0 C4D C:HEM600 3.0 29.5 1.0 C4A C:HEM600 3.1 20.7 1.0 C4B C:HEM600 3.1 25.8 1.0 C1B C:HEM600 3.1 28.0 1.0 C1D C:HEM600 3.1 29.3 1.0 C4C C:HEM600 3.1 27.0 1.0 CHA C:HEM600 3.4 22.1 1.0 CHC C:HEM600 3.4 30.0 1.0 HB2 C:CYS442 3.4 35.2 1.0 CHB C:HEM600 3.5 23.7 1.0 CHD C:HEM600 3.5 35.0 1.0 C12 C:8QD601 3.5 29.1 1.0 CB C:CYS442 3.5 29.3 1.0 HA C:CYS442 3.7 38.2 1.0 H121 C:8QD601 3.7 35.0 1.0 CA C:CYS442 4.2 31.8 1.0 HG21 C:THR306 4.2 35.0 1.0 C2A C:HEM600 4.2 33.4 1.0 C2C C:HEM600 4.2 35.3 1.0 C3A C:HEM600 4.3 23.5 1.0 C3D C:HEM600 4.3 19.6 1.0 H C:GLY444 4.3 34.0 1.0 C2D C:HEM600 4.3 26.7 1.0 C2B C:HEM600 4.3 29.8 1.0 C3B C:HEM600 4.3 23.4 1.0 HD1 C:PHE435 4.3 33.4 1.0 C3C C:HEM600 4.3 31.3 1.0 HHA C:HEM600 4.3 26.5 1.0 HHC C:HEM600 4.3 36.0 1.0 HB3 C:CYS442 4.4 35.2 1.0 C09 C:8QD601 4.4 25.0 1.0 HHB C:HEM600 4.4 28.4 1.0 HHD C:HEM600 4.5 42.0 1.0 HB1 C:ALA302 4.6 32.4 1.0 H C:ILE443 4.7 32.5 1.0 C11 C:8QD601 4.8 27.2 1.0 HA3 C:GLY444 4.9 35.2 1.0

Iron binding site 4 out of 4 in the Human Steroidogenic Cytochrome P450 17A1 with 3ALPHAOH-5ALPHA- Abiraterone Analog


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 with 3ALPHAOH-5ALPHA- Abiraterone Analog within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:29.3 occ:1.00 FE D:HEM600 0.0 29.3 1.0 NB D:HEM600 2.0 30.7 1.0 NA D:HEM600 2.0 30.3 1.0 ND D:HEM600 2.1 28.4 1.0 NC D:HEM600 2.1 28.6 1.0 N13 D:8QD601 2.3 29.3 1.0 SG D:CYS442 2.5 35.9 1.0 H141 D:8QD601 2.7 30.4 1.0 C14 D:8QD601 2.9 25.3 1.0 C4B D:HEM600 3.0 41.3 1.0 C1A D:HEM600 3.0 33.6 1.0 C4D D:HEM600 3.0 30.2 1.0 C4A D:HEM600 3.1 26.5 1.0 C1C D:HEM600 3.1 27.4 1.0 C1B D:HEM600 3.1 37.0 1.0 C1D D:HEM600 3.1 33.8 1.0 C4C D:HEM600 3.2 29.2 1.0 HB2 D:CYS442 3.3 49.6 1.0 CHC D:HEM600 3.3 37.7 1.0 CHA D:HEM600 3.4 31.5 1.0 CHB D:HEM600 3.4 33.0 1.0 CB D:CYS442 3.4 41.3 1.0 C12 D:8QD601 3.5 32.0 1.0 CHD D:HEM600 3.6 31.1 1.0 HA D:CYS442 3.6 48.1 1.0 H121 D:8QD601 3.7 38.4 1.0 CA D:CYS442 4.1 40.1 1.0 HG21 D:THR306 4.1 42.2 1.0 C2A D:HEM600 4.2 34.1 1.0 C3A D:HEM600 4.2 36.8 1.0 C3B D:HEM600 4.2 34.6 1.0 HB3 D:CYS442 4.3 49.6 1.0 C2B D:HEM600 4.3 31.6 1.0 C3D D:HEM600 4.3 27.1 1.0 HHC D:HEM600 4.3 45.3 1.0 C2C D:HEM600 4.3 38.9 1.0 C09 D:8QD601 4.3 28.2 1.0 C2D D:HEM600 4.3 25.9 1.0 HHA D:HEM600 4.3 37.8 1.0 C3C D:HEM600 4.4 35.9 1.0 HHB D:HEM600 4.4 39.6 1.0 H D:GLY444 4.5 40.3 1.0 HHD D:HEM600 4.5 37.4 1.0 HD1 D:PHE435 4.6 50.8 1.0 HB1 D:ALA302 4.7 42.0 1.0 H D:ILE443 4.7 34.4 1.0 C11 D:8QD601 4.7 32.1 1.0

E.M.Petrunak, E.E.Scott. Binding of Abiraterone Analogs Inhibiting Steroidogenic Cytochrome P450 17A1 To Be Published.