Iron in PDB 3mdt: Voriconazole Complex of Cytochrome P450 46A1

All present enzymatic activity of Voriconazole Complex of Cytochrome P450 46A1:
1.14.13.98;

The structure of Voriconazole Complex of Cytochrome P450 46A1, PDB code: 3mdt was solved by N.Mast, C.Charvet, I.Pikuleva, C.D.Stout, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	92.86 / 2.30
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	121.600, 121.600, 143.830, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 28.7

The structure of Voriconazole Complex of Cytochrome P450 46A1 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Iron atom in the Voriconazole Complex of Cytochrome P450 46A1 (pdb code 3mdt). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Voriconazole Complex of Cytochrome P450 46A1, PDB code: 3mdt:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Voriconazole Complex of Cytochrome P450 46A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Voriconazole Complex of Cytochrome P450 46A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe505 b:18.6 occ:1.00 FE A:HEM505 0.0 18.6 1.0 N8 A:VOR506 1.9 40.8 1.0 ND A:HEM505 2.0 19.4 1.0 NA A:HEM505 2.0 17.3 1.0 NC A:HEM505 2.0 18.7 1.0 NB A:HEM505 2.3 15.5 1.0 SG A:CYS437 2.4 12.0 1.0 C25 A:VOR506 2.9 41.2 1.0 C4C A:HEM505 2.9 19.1 1.0 C1A A:HEM505 3.0 17.1 1.0 C4D A:HEM505 3.0 20.0 1.0 C1D A:HEM505 3.0 19.9 1.0 C21 A:VOR506 3.0 41.6 1.0 C1C A:HEM505 3.0 18.6 1.0 C4A A:HEM505 3.1 16.4 1.0 C4B A:HEM505 3.2 16.4 1.0 C1B A:HEM505 3.2 15.7 1.0 CHA A:HEM505 3.3 18.8 1.0 CHD A:HEM505 3.3 20.1 1.0 CHC A:HEM505 3.5 17.1 1.0 CB A:CYS437 3.5 13.9 1.0 CHB A:HEM505 3.6 16.0 1.0 N7 A:VOR506 4.1 41.6 1.0 C3C A:HEM505 4.1 19.6 1.0 N5 A:VOR506 4.1 41.9 1.0 C2C A:HEM505 4.2 19.0 1.0 CA A:CYS437 4.2 13.9 1.0 C2D A:HEM505 4.3 20.7 1.0 C3D A:HEM505 4.3 21.1 1.0 C2A A:HEM505 4.3 16.1 1.0 C3A A:HEM505 4.3 16.1 1.0 C2B A:HEM505 4.4 15.4 1.0 C3B A:HEM505 4.5 15.4 1.0 N A:GLY439 4.8 14.6 1.0 C A:CYS437 5.0 14.2 1.0 O A:ALA302 5.0 11.8 1.0

Iron binding site 2 out of 2 in the Voriconazole Complex of Cytochrome P450 46A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Voriconazole Complex of Cytochrome P450 46A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe505 b:20.1 occ:1.00 FE B:HEM505 0.0 20.1 1.0 ND B:HEM505 2.0 21.8 1.0 NA B:HEM505 2.0 20.3 1.0 NC B:HEM505 2.0 20.8 1.0 N8 B:VOR506 2.2 40.8 1.0 SG B:CYS437 2.2 13.2 1.0 NB B:HEM505 2.3 18.6 1.0 C4C B:HEM505 2.9 21.1 1.0 C1D B:HEM505 3.0 22.1 1.0 C1A B:HEM505 3.0 20.6 1.0 C4D B:HEM505 3.0 22.2 1.0 C1C B:HEM505 3.1 20.4 1.0 C4A B:HEM505 3.1 19.9 1.0 C21 B:VOR506 3.1 41.6 1.0 C1B B:HEM505 3.2 18.8 1.0 C4B B:HEM505 3.2 19.1 1.0 C25 B:VOR506 3.2 41.2 1.0 CHD B:HEM505 3.3 21.8 1.0 CHA B:HEM505 3.4 21.7 1.0 CB B:CYS437 3.5 14.4 1.0 CHB B:HEM505 3.5 19.2 1.0 CHC B:HEM505 3.6 19.4 1.0 C3C B:HEM505 4.1 21.1 1.0 C2C B:HEM505 4.2 20.4 1.0 CA B:CYS437 4.2 14.5 1.0 C2D B:HEM505 4.3 22.7 1.0 C3D B:HEM505 4.3 22.7 1.0 N5 B:VOR506 4.3 41.9 1.0 C2A B:HEM505 4.3 20.5 1.0 C3A B:HEM505 4.3 19.9 1.0 N7 B:VOR506 4.3 41.6 1.0 C2B B:HEM505 4.3 18.7 1.0 C3B B:HEM505 4.5 18.2 1.0 N B:GLY439 4.9 14.5 1.0 C B:CYS437 5.0 14.6 1.0

N.Mast, C.Charvet, I.A.Pikuleva, C.D.Stout. Structural Basis of Drug Binding to CYP46A1, An Enzyme That Controls Cholesterol Turnover in the Brain. J.Biol.Chem. V. 285 31783 2010.
ISSN: ISSN 0021-9258
PubMed: 20667828
DOI: 10.1074/JBC.M110.143313