Iron in PDB 4fia: Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound

All present enzymatic activity of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound:
1.14.13.98;

The structure of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound, PDB code: 4fia was solved by C.D.Stout, I.A.Pikuleva, N.Mast, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.82 / 2.10
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.053, 121.053, 142.339, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 25.3

The structure of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Iron atom in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound (pdb code 4fia). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound, PDB code: 4fia:

Iron binding site 1 out of 1 in the Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human CYP46A1 P450 with Bicalutamide Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe600 b:28.9 occ:1.00 FE A:HEM600 0.0 28.9 1.0 ND A:HEM600 2.0 28.6 1.0 NA A:HEM600 2.0 26.9 1.0 NC A:HEM600 2.1 27.3 1.0 NB A:HEM600 2.1 22.9 1.0 SG A:CYS437 2.3 29.5 1.0 O A:HOH705 2.4 34.0 1.0 C4C A:HEM600 3.0 28.0 1.0 C4D A:HEM600 3.0 30.6 1.0 C1D A:HEM600 3.0 32.6 1.0 C1A A:HEM600 3.0 25.8 1.0 C1C A:HEM600 3.1 27.9 1.0 C4B A:HEM600 3.1 23.9 1.0 C1B A:HEM600 3.1 26.4 1.0 C4A A:HEM600 3.1 28.0 1.0 CHD A:HEM600 3.4 29.9 1.0 CB A:CYS437 3.4 30.2 1.0 CHA A:HEM600 3.4 29.9 1.0 CHC A:HEM600 3.5 25.9 1.0 CHB A:HEM600 3.5 26.8 1.0 C3C A:HEM600 4.1 29.6 1.0 CA A:CYS437 4.2 31.8 1.0 C2C A:HEM600 4.2 28.8 1.0 C2D A:HEM600 4.2 31.6 1.0 C3D A:HEM600 4.3 32.5 1.0 C2B A:HEM600 4.3 25.6 1.0 N9 A:0U9601 4.3 55.8 0.6 C2A A:HEM600 4.3 27.9 1.0 N8 A:198602 4.3 58.9 0.4 C3A A:HEM600 4.3 29.0 1.0 C3B A:HEM600 4.3 25.8 1.0 O A:ALA302 4.5 32.4 1.0 OG1 A:THR306 4.6 32.3 1.0 N A:GLY439 4.8 34.8 1.0 C A:CYS437 4.8 32.5 1.0 N A:ILE438 5.0 33.5 1.0

N.Mast, W.Zheng, C.D.Stout, I.A.Pikuleva. Binding of A Cyano- and Fluoro-Containing Drug Bicalutamide to Cytochrome P450 46A1: Unusual Features and Spectral Response. J.Biol.Chem. V. 288 4613 2013.
ISSN: ISSN 0021-9258
PubMed: 23288837
DOI: 10.1074/JBC.M112.438754