Iron in PDB 3swz: Human Cytochrome P450 17A1 in Complex with Tok-001

All present enzymatic activity of Human Cytochrome P450 17A1 in Complex with Tok-001:
1.14.99.9;

The structure of Human Cytochrome P450 17A1 in Complex with Tok-001, PDB code: 3swz was solved by N.M.Devore, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.08 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.415, 152.090, 167.656, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 28.8

The binding sites of Iron atom in the Human Cytochrome P450 17A1 in Complex with Tok-001 (pdb code 3swz). 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 in Complex with Tok-001, PDB code: 3swz:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 17A1 in Complex with Tok-001


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 in Complex with Tok-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:36.4 occ:1.00 FE A:HEM600 0.0 36.4 1.0 NC A:HEM600 1.9 34.9 1.0 NB A:HEM600 2.0 32.9 1.0 NA A:HEM600 2.1 35.8 1.0 ND A:HEM600 2.1 37.1 1.0 N51 A:TOK601 2.2 43.6 1.0 SG A:CYS442 2.6 42.9 1.0 C1C A:HEM600 2.9 33.2 1.0 C4B A:HEM600 3.0 29.1 1.0 C4C A:HEM600 3.0 36.6 1.0 C1B A:HEM600 3.0 31.1 1.0 C1A A:HEM600 3.1 34.7 1.0 C4A A:HEM600 3.1 35.0 1.0 C4D A:HEM600 3.1 38.1 1.0 C1D A:HEM600 3.1 36.5 1.0 C52 A:TOK601 3.1 42.7 1.0 C50 A:TOK601 3.3 42.6 1.0 CHC A:HEM600 3.3 28.7 1.0 CB A:CYS442 3.3 43.2 1.0 CHD A:HEM600 3.4 36.8 1.0 CHA A:HEM600 3.4 39.6 1.0 CHB A:HEM600 3.4 32.1 1.0 C56 A:TOK601 3.8 43.6 1.0 CA A:CYS442 4.1 43.0 1.0 C2C A:HEM600 4.2 35.1 1.0 C3C A:HEM600 4.2 37.5 1.0 C3B A:HEM600 4.2 31.5 1.0 N48 A:TOK601 4.3 43.9 1.0 C2B A:HEM600 4.3 32.3 1.0 C3A A:HEM600 4.3 34.1 1.0 C2A A:HEM600 4.3 37.9 1.0 C2D A:HEM600 4.3 39.8 1.0 C3D A:HEM600 4.3 41.0 1.0 C49 A:TOK601 4.4 44.2 1.0 N A:GLY444 5.0 43.8 1.0 C A:CYS442 5.0 43.0 1.0 N A:ILE443 5.0 43.2 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 17A1 in Complex with Tok-001


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 in Complex with Tok-001 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:35.3 occ:1.00 FE B:HEM600 0.0 35.3 1.0 NB B:HEM600 2.0 32.0 1.0 NA B:HEM600 2.0 33.5 1.0 NC B:HEM600 2.0 36.3 1.0 ND B:HEM600 2.1 35.0 1.0 N51 B:TOK601 2.3 34.9 1.0 SG B:CYS442 2.3 38.1 1.0 C4A B:HEM600 2.9 32.8 1.0 C4C B:HEM600 2.9 33.3 1.0 C1B B:HEM600 2.9 28.7 1.0 C1D B:HEM600 3.0 33.3 1.0 C52 B:TOK601 3.0 33.5 1.0 C1A B:HEM600 3.1 33.2 1.0 C4B B:HEM600 3.1 30.1 1.0 C1C B:HEM600 3.1 33.4 1.0 C4D B:HEM600 3.1 33.4 1.0 CHB B:HEM600 3.3 27.7 1.0 C50 B:TOK601 3.3 35.0 1.0 CHD B:HEM600 3.3 31.6 1.0 CB B:CYS442 3.4 40.1 1.0 CHC B:HEM600 3.5 29.1 1.0 CHA B:HEM600 3.5 33.5 1.0 C56 B:TOK601 3.9 31.4 1.0 CA B:CYS442 4.1 41.5 1.0 N48 B:TOK601 4.1 36.9 1.0 C3C B:HEM600 4.1 34.9 1.0 C3A B:HEM600 4.2 35.0 1.0 C2B B:HEM600 4.2 29.3 1.0 C2C B:HEM600 4.2 32.8 1.0 C2A B:HEM600 4.2 36.7 1.0 C3B B:HEM600 4.3 30.3 1.0 C2D B:HEM600 4.3 35.2 1.0 C3D B:HEM600 4.3 33.2 1.0 C49 B:TOK601 4.4 35.3 1.0 N B:ILE443 5.0 42.6 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 17A1 in Complex with Tok-001


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 in Complex with Tok-001 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:30.9 occ:1.00 FE C:HEM600 0.0 30.9 1.0 NA C:HEM600 2.0 34.5 1.0 NC C:HEM600 2.1 35.2 1.0 ND C:HEM600 2.1 36.1 1.0 NB C:HEM600 2.1 34.1 1.0 N51 C:TOK601 2.2 27.7 1.0 SG C:CYS442 2.4 33.0 1.0 C52 C:TOK601 3.0 26.7 1.0 C1A C:HEM600 3.0 36.2 1.0 C4A C:HEM600 3.1 35.9 1.0 C4D C:HEM600 3.1 37.7 1.0 C1C C:HEM600 3.1 34.1 1.0 C4B C:HEM600 3.1 32.6 1.0 C4C C:HEM600 3.1 33.0 1.0 C1B C:HEM600 3.1 31.5 1.0 C1D C:HEM600 3.1 33.7 1.0 C50 C:TOK601 3.3 27.4 1.0 CHA C:HEM600 3.4 35.8 1.0 CB C:CYS442 3.4 30.9 1.0 CHC C:HEM600 3.4 31.6 1.0 CHB C:HEM600 3.5 31.5 1.0 CHD C:HEM600 3.5 32.4 1.0 C56 C:TOK601 3.9 26.4 1.0 CA C:CYS442 4.0 31.9 1.0 N48 C:TOK601 4.1 31.1 1.0 C2A C:HEM600 4.2 40.5 1.0 C3A C:HEM600 4.2 38.0 1.0 C2C C:HEM600 4.3 34.8 1.0 C3D C:HEM600 4.3 38.0 1.0 C3C C:HEM600 4.3 33.6 1.0 C3B C:HEM600 4.3 29.8 1.0 C2B C:HEM600 4.3 32.0 1.0 C2D C:HEM600 4.3 36.6 1.0 C49 C:TOK601 4.4 28.2 1.0 C C:CYS442 4.9 32.3 1.0 N C:ILE443 5.0 32.2 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 17A1 in Complex with Tok-001


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 in Complex with Tok-001 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:30.1 occ:1.00 FE D:HEM600 0.0 30.1 1.0 NA D:HEM600 1.9 31.3 1.0 NC D:HEM600 2.0 30.3 1.0 ND D:HEM600 2.0 30.9 1.0 NB D:HEM600 2.0 32.9 1.0 N51 D:TOK601 2.1 32.8 1.0 SG D:CYS442 2.5 38.4 1.0 C1A D:HEM600 2.9 32.8 1.0 C4A D:HEM600 3.0 29.8 1.0 C4D D:HEM600 3.0 30.4 1.0 C52 D:TOK601 3.0 27.4 1.0 C1C D:HEM600 3.0 28.6 1.0 C4C D:HEM600 3.1 29.3 1.0 C1B D:HEM600 3.1 29.8 1.0 C4B D:HEM600 3.1 31.3 1.0 C1D D:HEM600 3.1 28.2 1.0 C50 D:TOK601 3.2 31.1 1.0 CHA D:HEM600 3.3 31.7 1.0 CB D:CYS442 3.3 34.9 1.0 CHB D:HEM600 3.4 31.7 1.0 CHC D:HEM600 3.4 27.6 1.0 CHD D:HEM600 3.4 28.0 1.0 C56 D:TOK601 3.8 31.4 1.0 CA D:CYS442 3.9 35.6 1.0 N48 D:TOK601 4.1 33.8 1.0 C2A D:HEM600 4.2 32.5 1.0 C3A D:HEM600 4.2 30.1 1.0 C3D D:HEM600 4.2 30.9 1.0 C2C D:HEM600 4.2 29.1 1.0 C3C D:HEM600 4.3 28.5 1.0 C2B D:HEM600 4.3 32.4 1.0 C3B D:HEM600 4.3 32.0 1.0 C2D D:HEM600 4.3 30.3 1.0 C49 D:TOK601 4.3 30.4 1.0 N D:ILE443 4.7 37.2 1.0 C D:CYS442 4.8 36.4 1.0 N D:GLY444 4.9 38.2 1.0

N.M.Devore, E.E.Scott. Structures of Cytochrome P450 17A1 with Prostate Cancer Drugs Abiraterone and Tok-001. Nature V. 482 116 2012.
ISSN: ISSN 0028-0836
PubMed: 22266943
DOI: 10.1038/NATURE10743