Iron in PDB 4wnw: Human Cytochrome P450 2D6 Thioridazine Complex

All present enzymatic activity of Human Cytochrome P450 2D6 Thioridazine Complex:
1.14.14.1;

The structure of Human Cytochrome P450 2D6 Thioridazine Complex, PDB code: 4wnw was solved by A.Wang, C.D.Stout, E.F.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.98 / 3.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	194.190, 55.349, 145.223, 90.00, 134.19, 90.00
R / Rfree (%)	24.2 / 28.7

The structure of Human Cytochrome P450 2D6 Thioridazine Complex also contains other interesting chemical elements:

Nickel	(Ni)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Iron atom in the Human Cytochrome P450 2D6 Thioridazine Complex (pdb code 4wnw). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Cytochrome P450 2D6 Thioridazine Complex, PDB code: 4wnw:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Cytochrome P450 2D6 Thioridazine Complex


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 2D6 Thioridazine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:41.2 occ:1.00 FE A:HEM601 0.0 41.2 1.0 NB A:HEM601 2.0 35.8 1.0 NC A:HEM601 2.0 40.0 1.0 NA A:HEM601 2.0 33.8 1.0 ND A:HEM601 2.1 40.9 1.0 SG A:CYS443 2.2 33.9 1.0 C4A A:HEM601 3.0 31.0 1.0 C1B A:HEM601 3.1 35.7 1.0 C1C A:HEM601 3.1 42.6 1.0 C4B A:HEM601 3.1 36.6 1.0 C4C A:HEM601 3.1 39.0 1.0 C1A A:HEM601 3.1 37.2 1.0 C1D A:HEM601 3.1 39.7 1.0 C4D A:HEM601 3.1 35.2 1.0 CHB A:HEM601 3.4 35.6 1.0 CHC A:HEM601 3.4 39.6 1.0 CHD A:HEM601 3.4 39.1 1.0 CHA A:HEM601 3.4 35.0 1.0 CB A:CYS443 3.5 37.4 1.0 CA A:CYS443 4.2 35.7 1.0 C3A A:HEM601 4.3 35.9 1.0 C2A A:HEM601 4.3 36.9 1.0 C2C A:HEM601 4.3 44.7 1.0 C2B A:HEM601 4.3 33.0 1.0 C3C A:HEM601 4.3 44.8 1.0 C3B A:HEM601 4.3 36.2 1.0 C2D A:HEM601 4.3 32.9 1.0 C3D A:HEM601 4.3 33.4 1.0 CZ A:PHE120 4.6 47.4 1.0 CAB A:RTZ602 4.8 48.7 0.5

Iron binding site 2 out of 2 in the Human Cytochrome P450 2D6 Thioridazine Complex


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 2D6 Thioridazine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:45.8 occ:1.00 FE B:HEM601 0.0 45.8 1.0 ND B:HEM601 2.0 45.9 1.0 NC B:HEM601 2.0 48.7 1.0 NA B:HEM601 2.0 47.2 1.0 NB B:HEM601 2.1 50.6 1.0 SG B:CYS443 2.2 37.5 1.0 C4D B:HEM601 3.0 45.3 1.0 C1D B:HEM601 3.0 51.9 1.0 C1C B:HEM601 3.0 50.9 1.0 C1A B:HEM601 3.0 44.2 1.0 C4B B:HEM601 3.1 46.1 1.0 C4C B:HEM601 3.1 51.4 1.0 C4A B:HEM601 3.1 46.7 1.0 C1B B:HEM601 3.1 44.5 1.0 CHA B:HEM601 3.4 42.9 1.0 CHC B:HEM601 3.4 50.3 1.0 CHD B:HEM601 3.4 52.8 1.0 CHB B:HEM601 3.5 41.7 1.0 CB B:CYS443 3.6 47.4 1.0 C3D B:HEM601 4.2 46.6 1.0 C2D B:HEM601 4.3 46.6 1.0 C2C B:HEM601 4.3 51.6 1.0 C2A B:HEM601 4.3 45.9 1.0 C3A B:HEM601 4.3 44.9 1.0 C3C B:HEM601 4.3 52.8 1.0 C3B B:HEM601 4.3 43.7 1.0 C2B B:HEM601 4.3 45.3 1.0 CA B:CYS443 4.4 43.9 1.0 CZ B:PHE120 4.8 58.3 1.0 CB B:ALA305 4.9 46.5 1.0

A.Wang, C.D.Stout, Q.Zhang, E.F.Johnson. Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6)Substrate and Inhibitor Binding. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
PubMed: 25555909
DOI: 10.1074/JBC.M114.627661