Iron in PDB 8fda: Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor

All present enzymatic activity of Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor:
1.14.14.19; 1.14.14.32;

The structure of Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor, PDB code: 8fda was solved by A.M.Richard, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.96 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.13, 152.275, 171.587, 90, 90, 90
R / Rfree (%)	21.6 / 25.9

The binding sites of Iron atom in the Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor (pdb code 8fda). 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 Steroidal Isonitrile Inhibitor, PDB code: 8fda:
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 Steroidal Isonitrile Inhibitor


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 Steroidal Isonitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:173.7 occ:1.00 FE A:HEM600 0.0 173.7 1.0 ND A:HEM600 2.0 46.3 1.0 NB A:HEM600 2.1 45.4 1.0 NC A:HEM600 2.1 54.1 1.0 NA A:HEM600 2.1 62.9 1.0 C23 A:XPK601 2.6 58.8 1.0 SG A:CYS442 2.7 42.0 1.0 C4B A:HEM600 3.0 43.8 1.0 C1D A:HEM600 3.0 50.2 1.0 C4D A:HEM600 3.1 51.2 1.0 C4A A:HEM600 3.1 41.2 1.0 C4C A:HEM600 3.1 41.0 1.0 C1A A:HEM600 3.1 50.5 1.0 C1C A:HEM600 3.1 48.3 1.0 C1B A:HEM600 3.2 49.6 1.0 HB2 A:CYS442 3.4 47.7 1.0 CHC A:HEM600 3.4 41.1 1.0 CHD A:HEM600 3.4 34.6 1.0 CHA A:HEM600 3.5 54.2 1.0 CHB A:HEM600 3.5 43.1 1.0 CB A:CYS442 3.6 39.6 1.0 N22 A:XPK601 3.7 65.2 1.0 HA A:CYS442 3.8 60.0 1.0 HG21 A:THR306 4.0 59.8 1.0 C2D A:HEM600 4.2 49.0 1.0 C3D A:HEM600 4.2 46.4 1.0 C3B A:HEM600 4.3 47.3 1.0 H A:GLY444 4.3 57.6 1.0 HB1 A:ALA302 4.3 57.4 1.0 C3A A:HEM600 4.3 62.4 1.0 H192 A:XPK601 4.3 73.1 1.0 CA A:CYS442 4.3 49.9 1.0 C2A A:HEM600 4.3 57.1 1.0 C3C A:HEM600 4.4 51.3 1.0 HHC A:HEM600 4.4 49.5 1.0 C2B A:HEM600 4.4 48.4 1.0 C2C A:HEM600 4.4 52.6 1.0 HHD A:HEM600 4.4 41.6 1.0 HB3 A:CYS442 4.4 47.7 1.0 HHA A:HEM600 4.4 65.2 1.0 HHB A:HEM600 4.5 51.9 1.0 HD2 A:PHE435 4.5 50.5 1.0 H A:ILE443 4.6 65.8 1.0 H191 A:XPK601 4.6 73.1 1.0 C19 A:XPK601 4.9 60.8 1.0 H241 A:XPK601 4.9 76.3 1.0 CG2 A:THR306 5.0 49.7 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor


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 Steroidal Isonitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe600 b:87.2 occ:1.00 FE B:HEM600 0.0 87.2 1.0 NB B:HEM600 2.0 29.6 1.0 ND B:HEM600 2.0 38.7 1.0 NC B:HEM600 2.0 57.1 1.0 NA B:HEM600 2.1 51.8 1.0 SG B:CYS442 2.3 39.0 1.0 C23 B:XPK601 2.8 52.5 1.0 C1B B:HEM600 3.0 43.5 1.0 C4B B:HEM600 3.0 44.0 1.0 C1D B:HEM600 3.0 42.6 1.0 C1C B:HEM600 3.0 42.2 1.0 C4C B:HEM600 3.0 36.1 1.0 C4D B:HEM600 3.1 46.8 1.0 C4A B:HEM600 3.1 43.7 1.0 C1A B:HEM600 3.1 46.2 1.0 HB2 B:CYS442 3.2 51.0 1.0 CHB B:HEM600 3.4 39.0 1.0 CB B:CYS442 3.4 42.4 1.0 CHD B:HEM600 3.4 33.2 1.0 CHC B:HEM600 3.4 43.5 1.0 CHA B:HEM600 3.5 46.7 1.0 HA B:CYS442 3.6 54.2 1.0 N22 B:XPK601 3.8 57.8 1.0 CA B:CYS442 4.1 45.1 1.0 H B:GLY444 4.1 53.8 1.0 HB3 B:CYS442 4.2 51.0 1.0 C2B B:HEM600 4.2 39.9 1.0 C3B B:HEM600 4.2 40.0 1.0 C2D B:HEM600 4.2 42.3 1.0 C2C B:HEM600 4.2 40.0 1.0 C3C B:HEM600 4.2 51.9 1.0 C3D B:HEM600 4.3 29.8 1.0 HB1 B:ALA302 4.3 56.2 1.0 C3A B:HEM600 4.3 51.8 1.0 C2A B:HEM600 4.3 49.6 1.0 HHB B:HEM600 4.3 47.0 1.0 HHD B:HEM600 4.4 40.0 1.0 HG23 B:THR306 4.4 57.8 1.0 HHC B:HEM600 4.4 52.4 1.0 H B:ILE443 4.4 50.4 1.0 HD2 B:PHE435 4.4 42.2 1.0 H191 B:XPK601 4.4 58.9 1.0 HHA B:HEM600 4.4 56.2 1.0 H192 B:XPK601 4.6 58.9 1.0 N B:ILE443 4.9 41.8 1.0 C B:CYS442 4.9 42.5 1.0 N B:GLY444 4.9 44.7 1.0 C19 B:XPK601 4.9 48.9 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor


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 Steroidal Isonitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:123.7 occ:1.00 FE C:HEM600 0.0 123.7 1.0 NC C:HEM600 2.0 80.6 1.0 ND C:HEM600 2.0 41.0 1.0 NA C:HEM600 2.1 76.2 1.0 NB C:HEM600 2.1 39.4 1.0 C23 C:XPK601 2.1 85.8 1.0 SG C:CYS442 2.7 53.2 1.0 HB2 C:CYS442 2.8 51.8 1.0 C1C C:HEM600 3.0 40.2 1.0 C4C C:HEM600 3.0 38.8 1.0 C1D C:HEM600 3.1 48.9 1.0 C4D C:HEM600 3.1 41.3 1.0 C1B C:HEM600 3.1 50.8 1.0 C1A C:HEM600 3.1 41.9 1.0 C4A C:HEM600 3.1 43.5 1.0 C4B C:HEM600 3.1 49.2 1.0 CB C:CYS442 3.2 43.0 1.0 N22 C:XPK601 3.2 56.8 1.0 CHD C:HEM600 3.4 50.7 1.0 CHC C:HEM600 3.4 41.0 1.0 CHA C:HEM600 3.4 38.9 1.0 CHB C:HEM600 3.4 48.0 1.0 HA C:CYS442 3.5 62.1 1.0 CA C:CYS442 3.9 51.7 1.0 HB3 C:CYS442 4.0 51.8 1.0 H191 C:XPK601 4.0 73.2 1.0 H C:GLY444 4.1 62.4 1.0 C2C C:HEM600 4.2 57.5 1.0 C3C C:HEM600 4.3 59.0 1.0 C2D C:HEM600 4.3 41.0 1.0 C3D C:HEM600 4.3 41.5 1.0 C2B C:HEM600 4.3 37.9 1.0 C2A C:HEM600 4.3 50.8 1.0 C3A C:HEM600 4.3 51.9 1.0 C3B C:HEM600 4.3 34.1 1.0 HD1 C:PHE435 4.3 57.4 1.0 HHD C:HEM600 4.4 60.9 1.0 HG21 C:THR306 4.4 59.1 1.0 HHC C:HEM600 4.4 49.3 1.0 HHA C:HEM600 4.4 46.9 1.0 HHB C:HEM600 4.4 57.7 1.0 H C:ILE443 4.4 54.1 1.0 HB1 C:ALA302 4.5 59.1 1.0 C21 C:XPK601 4.7 69.0 1.0 C C:CYS442 4.8 45.1 1.0 C19 C:XPK601 4.8 60.9 1.0 N C:ILE443 4.8 45.0 1.0 H192 C:XPK601 4.9 73.2 1.0 HG1 C:THR306 4.9 66.4 1.0 N C:GLY444 5.0 51.9 1.0 H211 C:XPK601 5.0 82.9 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 17A1 in Complex with Steroidal Isonitrile Inhibitor


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 Steroidal Isonitrile Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:53.1 occ:1.00 FE D:HEM600 0.0 53.1 1.0 NC D:HEM600 2.0 56.3 1.0 ND D:HEM600 2.0 37.2 1.0 NB D:HEM600 2.0 34.1 1.0 NA D:HEM600 2.1 39.8 1.0 C23 D:XPK601 2.1 64.3 1.0 SG D:CYS442 2.7 42.0 1.0 HB2 D:CYS442 2.8 39.4 1.0 C1C D:HEM600 3.0 36.5 1.0 C4C D:HEM600 3.0 35.4 1.0 C4D D:HEM600 3.0 39.0 1.0 C1D D:HEM600 3.0 40.6 1.0 C1B D:HEM600 3.1 45.5 1.0 C4B D:HEM600 3.1 44.4 1.0 C4A D:HEM600 3.1 33.7 1.0 C1A D:HEM600 3.1 32.8 1.0 CB D:CYS442 3.2 32.7 1.0 N22 D:XPK601 3.2 59.5 1.0 CHC D:HEM600 3.4 39.7 1.0 CHD D:HEM600 3.4 42.7 1.0 CHB D:HEM600 3.4 45.8 1.0 CHA D:HEM600 3.4 39.3 1.0 HA D:CYS442 3.6 53.5 1.0 HB3 D:CYS442 4.0 39.4 1.0 CA D:CYS442 4.0 44.4 1.0 H192 D:XPK601 4.1 67.1 1.0 H191 D:XPK601 4.2 67.1 1.0 C2C D:HEM600 4.2 40.4 1.0 H D:GLY444 4.2 51.1 1.0 C3C D:HEM600 4.2 40.4 1.0 C3D D:HEM600 4.3 36.1 1.0 C2D D:HEM600 4.3 37.7 1.0 C2B D:HEM600 4.3 42.2 1.0 C3A D:HEM600 4.3 42.5 1.0 C3B D:HEM600 4.3 45.3 1.0 C2A D:HEM600 4.3 42.1 1.0 HB1 D:ALA302 4.3 57.4 1.0 HG21 D:THR306 4.3 44.9 1.0 HHC D:HEM600 4.4 47.8 1.0 HHB D:HEM600 4.4 55.1 1.0 HHD D:HEM600 4.4 51.3 1.0 HHA D:HEM600 4.4 47.3 1.0 H D:ILE443 4.4 53.1 1.0 HD1 D:PHE435 4.6 53.4 1.0 C19 D:XPK601 4.6 55.8 1.0 C21 D:XPK601 4.6 62.1 1.0 C D:CYS442 4.8 38.8 1.0 N D:ILE443 4.9 44.2 1.0 H211 D:XPK601 4.9 74.6 1.0

A.M.Richard, N.R.Wong, K.L.Harris, R.Sundar, E.E.Scott, T.C.Pochapsky. An Approach to Selective Steroidogenic Cytochrome P450 Haem Iron Ligation By Steroid-Derived Isonitriles. Commun Chem 2023.
ISSN: ESSN 2399-3669