Iron in PDB 4r20: Zebra Fish Cytochrome P450 17A2 with Abiraterone

The structure of Zebra Fish Cytochrome P450 17A2 with Abiraterone, PDB code: 4r20 was solved by P.S.Pallan, M.Egli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.32 / 2.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.010, 79.770, 95.240, 90.00, 92.73, 90.00
R / Rfree (%)	22.3 / 30.5

The structure of Zebra Fish Cytochrome P450 17A2 with Abiraterone also contains other interesting chemical elements:

Mercury

(Hg)

5 atoms

The binding sites of Iron atom in the Zebra Fish Cytochrome P450 17A2 with Abiraterone (pdb code 4r20). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Zebra Fish Cytochrome P450 17A2 with Abiraterone, PDB code: 4r20:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:57.4 occ:1.00 FE A:HEM601 0.0 57.4 1.0 ND A:HEM601 1.9 46.9 1.0 N22 A:AER602 1.9 59.6 1.0 NA A:HEM601 2.0 51.5 1.0 NC A:HEM601 2.1 48.2 1.0 NB A:HEM601 2.1 49.0 1.0 SG A:CYS440 2.3 73.5 1.0 C23 A:AER602 2.8 59.4 1.0 C4D A:HEM601 2.8 50.6 1.0 C1D A:HEM601 2.9 49.8 1.0 C21 A:AER602 2.9 55.7 1.0 C1A A:HEM601 3.0 51.1 1.0 C4A A:HEM601 3.0 49.2 1.0 C4B A:HEM601 3.0 50.7 1.0 C1C A:HEM601 3.0 48.8 1.0 C4C A:HEM601 3.1 50.8 1.0 C1B A:HEM601 3.1 47.8 1.0 CB A:CYS440 3.3 65.7 1.0 CHA A:HEM601 3.3 50.8 1.0 CHD A:HEM601 3.4 51.4 1.0 CHC A:HEM601 3.4 46.7 1.0 CHB A:HEM601 3.5 44.0 1.0 CA A:CYS440 4.0 66.0 1.0 C3D A:HEM601 4.1 53.0 1.0 C2D A:HEM601 4.1 48.7 1.0 C24 A:AER602 4.1 57.9 1.0 C20 A:AER602 4.2 56.1 1.0 C2A A:HEM601 4.2 50.9 1.0 C3A A:HEM601 4.2 45.3 1.0 C2C A:HEM601 4.2 48.7 1.0 C3C A:HEM601 4.3 50.0 1.0 C2B A:HEM601 4.3 51.9 1.0 C3B A:HEM601 4.3 51.6 1.0 C25 A:AER602 4.7 58.9 1.0 C A:CYS440 4.8 63.9 1.0 CD1 A:PHE433 4.8 59.9 1.0 N A:VAL441 4.8 62.4 1.0 N A:GLY442 4.9 65.0 1.0 CG2 A:THR306 4.9 58.1 1.0

Iron binding site 2 out of 2 in the Zebra Fish Cytochrome P450 17A2 with Abiraterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Zebra Fish Cytochrome P450 17A2 with Abiraterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:48.2 occ:1.00 FE B:HEM601 0.0 48.2 1.0 ND B:HEM601 1.9 39.0 1.0 N22 B:AER602 1.9 59.7 1.0 NA B:HEM601 2.0 44.2 1.0 NC B:HEM601 2.1 43.8 1.0 NB B:HEM601 2.1 44.4 1.0 SG B:CYS440 2.3 62.9 1.0 C23 B:AER602 2.8 60.0 1.0 C4D B:HEM601 2.9 39.1 1.0 C21 B:AER602 2.9 61.9 1.0 C1D B:HEM601 2.9 40.5 1.0 C1A B:HEM601 2.9 44.9 1.0 C4A B:HEM601 3.0 44.9 1.0 C1B B:HEM601 3.0 44.6 1.0 C4C B:HEM601 3.1 42.7 1.0 C1C B:HEM601 3.1 45.7 1.0 C4B B:HEM601 3.1 43.0 1.0 CHA B:HEM601 3.3 41.4 1.0 CHD B:HEM601 3.4 40.6 1.0 CHB B:HEM601 3.4 42.8 1.0 CB B:CYS440 3.5 51.6 1.0 CHC B:HEM601 3.5 43.7 1.0 C24 B:AER602 4.1 56.8 1.0 C2D B:HEM601 4.2 41.5 1.0 C3D B:HEM601 4.2 41.7 1.0 C2A B:HEM601 4.2 44.6 1.0 CA B:CYS440 4.2 51.4 1.0 C20 B:AER602 4.2 58.7 1.0 C3A B:HEM601 4.2 43.3 1.0 C2B B:HEM601 4.3 47.1 1.0 C2C B:HEM601 4.3 42.9 1.0 C3C B:HEM601 4.3 43.5 1.0 C3B B:HEM601 4.3 45.6 1.0 C25 B:AER602 4.7 54.5 1.0 CG2 B:THR306 4.8 55.6 1.0 C B:CYS440 4.9 51.4 1.0 N B:VAL441 5.0 55.1 1.0

P.S.Pallan, L.D.Nagy, L.Lei, E.Gonzalez, V.M.Kramlinger, C.M.Azumaya, Z.Wawrzak, M.R.Waterman, F.P.Guengerich, M.Egli. Structural and Kinetic Basis of Steroid 17(Alpha),20-Lyase Activity in Teleost Fish Cytochrome P450 17A1 and Its Absence in Cytochrome P450 17A2 J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.627265