Iron in PDB 6b82: Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex

The structure of Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex, PDB code: 6b82 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)	51.26 / 3.03
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	104.920, 104.920, 235.000, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 25.5

The structure of Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex (pdb code 6b82). 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 Cyp-450 17A1 Mutant Abiraterone Complex, PDB code: 6b82:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:60.4 occ:1.00 FE A:HEM601 0.0 60.4 1.0 ND A:HEM601 1.9 55.6 1.0 NA A:HEM601 2.0 56.3 1.0 NC A:HEM601 2.1 56.6 1.0 NB A:HEM601 2.1 56.5 1.0 N22 A:AER602 2.2 71.6 1.0 SG A:CYS453 2.3 66.2 1.0 C23 A:AER602 2.9 68.3 1.0 C4D A:HEM601 2.9 53.3 1.0 C1D A:HEM601 2.9 52.3 1.0 C1A A:HEM601 3.0 56.0 1.0 C4A A:HEM601 3.0 57.0 1.0 C4C A:HEM601 3.1 53.8 1.0 C1B A:HEM601 3.1 59.9 1.0 C4B A:HEM601 3.1 54.4 1.0 C1C A:HEM601 3.1 56.4 1.0 C21 A:AER602 3.2 66.1 1.0 CHA A:HEM601 3.3 53.5 1.0 CB A:CYS453 3.4 57.8 1.0 CHD A:HEM601 3.4 50.5 1.0 CHB A:HEM601 3.4 57.0 1.0 CHC A:HEM601 3.5 53.2 1.0 CA A:CYS453 4.1 60.0 1.0 C2A A:HEM601 4.2 55.7 1.0 C3A A:HEM601 4.2 55.4 1.0 C24 A:AER602 4.2 64.7 1.0 C3D A:HEM601 4.2 53.1 1.0 C2D A:HEM601 4.2 54.7 1.0 C3C A:HEM601 4.3 57.0 1.0 C2C A:HEM601 4.3 57.7 1.0 C2B A:HEM601 4.3 60.0 1.0 C3B A:HEM601 4.4 60.8 1.0 C20 A:AER602 4.4 63.1 1.0 N A:LEU454 4.7 57.5 1.0 C25 A:AER602 4.8 63.2 1.0 C A:CYS453 4.8 59.7 1.0

Iron binding site 2 out of 2 in the Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Zebra Fish Cyp-450 17A1 Mutant Abiraterone Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:54.5 occ:1.00 FE B:HEM601 0.0 54.5 1.0 ND B:HEM601 1.9 53.0 1.0 N22 B:AER602 2.0 62.2 1.0 NA B:HEM601 2.0 56.3 1.0 NC B:HEM601 2.1 55.4 1.0 NB B:HEM601 2.1 53.9 1.0 SG B:CYS453 2.4 61.5 1.0 C23 B:AER602 2.6 59.0 1.0 C4D B:HEM601 2.9 55.0 1.0 C1D B:HEM601 2.9 53.3 1.0 C1A B:HEM601 3.0 55.1 1.0 C21 B:AER602 3.0 66.3 1.0 C4A B:HEM601 3.0 57.1 1.0 C1C B:HEM601 3.1 60.1 1.0 C4C B:HEM601 3.1 58.8 1.0 C4B B:HEM601 3.1 55.7 1.0 C1B B:HEM601 3.1 53.5 1.0 CB B:CYS453 3.3 55.8 1.0 CHA B:HEM601 3.3 55.6 1.0 CHD B:HEM601 3.4 56.8 1.0 CHC B:HEM601 3.4 59.0 1.0 CHB B:HEM601 3.5 53.9 1.0 C24 B:AER602 3.9 59.7 1.0 CA B:CYS453 4.0 57.2 1.0 C3D B:HEM601 4.2 54.5 1.0 C2A B:HEM601 4.2 58.8 1.0 C2D B:HEM601 4.2 52.9 1.0 C3A B:HEM601 4.2 59.1 1.0 C2C B:HEM601 4.3 62.0 1.0 C20 B:AER602 4.3 61.9 1.0 C3C B:HEM601 4.3 58.9 1.0 C2B B:HEM601 4.3 56.7 1.0 C3B B:HEM601 4.4 58.7 1.0 C25 B:AER602 4.6 60.8 1.0 N B:LEU454 4.8 54.4 1.0 C B:CYS453 4.8 54.9 1.0

E.Gonzalez, K.M.Johnson, P.S.Pallan, T.T.N.Phan, W.Zhang, L.Lei, Z.Wawrzak, F.K.Yoshimoto, M.Egli, F.P.Guengerich. Inherent Steroid 17 Alpha ,20-Lyase Activity in Defunct Cytochrome P450 17A Enzymes. J. Biol. Chem. V. 293 541 2018.
ISSN: ESSN 1083-351X
PubMed: 29212707
DOI: 10.1074/JBC.RA117.000504