Iron in PDB 4wnu: Human Cytochrome P450 2D6 Quinidine Complex

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

The structure of Human Cytochrome P450 2D6 Quinidine Complex, PDB code: 4wnu 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)	38.04 / 2.26
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.340, 192.114, 250.749, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 23.2

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

Zinc

(Zn)

5 atoms

The binding sites of Iron atom in the Human Cytochrome P450 2D6 Quinidine Complex (pdb code 4wnu). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Human Cytochrome P450 2D6 Quinidine Complex, PDB code: 4wnu:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 2D6 Quinidine 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 Quinidine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:24.4 occ:1.00 FE A:HEM601 0.0 24.4 1.0 NC A:HEM601 2.0 24.6 1.0 ND A:HEM601 2.1 23.6 1.0 NA A:HEM601 2.1 22.2 1.0 NB A:HEM601 2.1 17.5 1.0 SG A:CYS443 2.2 21.4 1.0 C4C A:HEM601 3.0 22.6 1.0 C1C A:HEM601 3.1 26.0 1.0 C1D A:HEM601 3.1 24.1 1.0 C1A A:HEM601 3.1 23.8 1.0 C4D A:HEM601 3.1 22.8 1.0 C4A A:HEM601 3.1 23.2 1.0 C4B A:HEM601 3.1 24.3 1.0 C1B A:HEM601 3.1 22.8 1.0 CB A:CYS443 3.2 27.6 1.0 CHD A:HEM601 3.4 23.0 1.0 CHC A:HEM601 3.4 24.1 1.0 CHA A:HEM601 3.5 22.9 1.0 CHB A:HEM601 3.5 23.2 1.0 CA A:CYS443 4.0 26.6 1.0 C3C A:HEM601 4.2 24.5 1.0 C1 A:DMS603 4.2 50.0 1.0 C2C A:HEM601 4.2 25.3 1.0 C2D A:HEM601 4.3 27.0 1.0 C3D A:HEM601 4.3 25.4 1.0 C2A A:HEM601 4.3 24.6 1.0 C3A A:HEM601 4.3 25.1 1.0 C3B A:HEM601 4.3 22.5 1.0 C2B A:HEM601 4.4 23.3 1.0 O A:ALA305 4.6 36.6 1.0 N A:GLY445 4.7 26.5 1.0 C A:CYS443 4.7 25.1 1.0 N A:LEU444 4.9 23.2 1.0 CA A:GLY445 5.0 27.3 1.0 CB A:ALA305 5.0 29.7 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 2D6 Quinidine 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 Quinidine Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:30.4 occ:1.00 FE B:HEM601 0.0 30.4 1.0 NC B:HEM601 2.1 24.9 1.0 NB B:HEM601 2.1 26.3 1.0 ND B:HEM601 2.1 26.9 1.0 NA B:HEM601 2.1 29.9 1.0 SG B:CYS443 2.2 25.2 1.0 C4B B:HEM601 3.1 29.1 1.0 C4C B:HEM601 3.1 27.1 1.0 C1C B:HEM601 3.1 28.3 1.0 C1D B:HEM601 3.1 26.5 1.0 C1B B:HEM601 3.1 28.6 1.0 C4D B:HEM601 3.1 25.3 1.0 C1A B:HEM601 3.1 28.7 1.0 C4A B:HEM601 3.1 29.9 1.0 CB B:CYS443 3.2 29.3 1.0 CHC B:HEM601 3.4 28.6 1.0 CHD B:HEM601 3.4 26.4 1.0 CHA B:HEM601 3.4 25.3 1.0 CHB B:HEM601 3.5 28.5 1.0 C1 B:DMS603 3.9 53.4 1.0 CA B:CYS443 4.0 30.2 1.0 C3C B:HEM601 4.3 27.5 1.0 C2C B:HEM601 4.3 28.8 1.0 C3B B:HEM601 4.3 31.2 1.0 C2D B:HEM601 4.3 25.8 1.0 C3D B:HEM601 4.3 24.8 1.0 C2B B:HEM601 4.3 30.4 1.0 C2A B:HEM601 4.3 29.8 1.0 C3A B:HEM601 4.3 32.0 1.0 O B:ALA305 4.7 36.8 1.0 N B:GLY445 4.7 28.0 1.0 C B:CYS443 4.8 32.6 1.0 CB B:ALA305 4.9 32.7 1.0 N B:LEU444 4.9 30.5 1.0 CA B:GLY445 5.0 27.5 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 2D6 Quinidine Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Human Cytochrome P450 2D6 Quinidine Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe601 b:27.8 occ:1.00 FE C:HEM601 0.0 27.8 1.0 NB C:HEM601 2.0 22.2 1.0 NC C:HEM601 2.1 21.6 1.0 NA C:HEM601 2.1 25.2 1.0 ND C:HEM601 2.1 23.8 1.0 SG C:CYS443 2.3 25.8 1.0 C1B C:HEM601 3.0 21.5 1.0 C4B C:HEM601 3.0 24.5 1.0 C4C C:HEM601 3.0 23.5 1.0 C1C C:HEM601 3.0 23.3 1.0 C4A C:HEM601 3.1 25.1 1.0 C1D C:HEM601 3.1 23.8 1.0 C1A C:HEM601 3.1 24.3 1.0 C4D C:HEM601 3.2 23.8 1.0 CB C:CYS443 3.3 22.6 1.0 CHB C:HEM601 3.4 22.4 1.0 CHD C:HEM601 3.4 24.3 1.0 CHC C:HEM601 3.4 23.6 1.0 CHA C:HEM601 3.5 23.9 1.0 CA C:CYS443 4.0 24.4 1.0 C2B C:HEM601 4.3 24.4 1.0 C3C C:HEM601 4.3 24.5 1.0 C2C C:HEM601 4.3 23.4 1.0 C3B C:HEM601 4.3 25.4 1.0 C3A C:HEM601 4.3 25.8 1.0 C2A C:HEM601 4.3 24.3 1.0 C2D C:HEM601 4.3 25.4 1.0 C3D C:HEM601 4.4 25.0 1.0 O C:ALA305 4.6 29.5 1.0 C1 C:DMS603 4.6 34.9 1.0 N C:GLY445 4.7 27.1 1.0 C C:CYS443 4.8 25.4 1.0 N C:LEU444 4.9 26.9 1.0 CB C:ALA305 4.9 28.4 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 2D6 Quinidine Complex


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Human Cytochrome P450 2D6 Quinidine Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe601 b:31.2 occ:1.00 FE D:HEM601 0.0 31.2 1.0 NB D:HEM601 2.0 32.0 1.0 NA D:HEM601 2.1 30.6 1.0 ND D:HEM601 2.1 29.6 1.0 NC D:HEM601 2.1 29.6 1.0 SG D:CYS443 2.2 32.6 1.0 C4B D:HEM601 3.0 33.0 1.0 C1B D:HEM601 3.0 31.9 1.0 C1C D:HEM601 3.1 31.8 1.0 C1D D:HEM601 3.1 27.9 1.0 C4A D:HEM601 3.1 31.4 1.0 C4C D:HEM601 3.1 29.2 1.0 C1A D:HEM601 3.1 30.5 1.0 C4D D:HEM601 3.1 29.4 1.0 CB D:CYS443 3.2 32.4 1.0 CHC D:HEM601 3.4 31.9 1.0 CHB D:HEM601 3.4 32.0 1.0 CHD D:HEM601 3.5 29.2 1.0 CHA D:HEM601 3.5 29.9 1.0 C1 D:DMS603 3.9 54.7 1.0 CA D:CYS443 4.0 33.1 1.0 C2B D:HEM601 4.3 31.8 1.0 C3B D:HEM601 4.3 33.3 1.0 C2D D:HEM601 4.3 31.1 1.0 C2C D:HEM601 4.3 29.9 1.0 C3C D:HEM601 4.3 29.6 1.0 C3D D:HEM601 4.3 28.4 1.0 C3A D:HEM601 4.3 32.0 1.0 C2A D:HEM601 4.3 31.1 1.0 O D:ALA305 4.5 34.7 1.0 C D:CYS443 4.7 35.2 1.0 N D:GLY445 4.7 34.7 1.0 N D:LEU444 4.9 35.6 1.0 CB D:ALA305 4.9 29.6 1.0 CD2 D:PHE436 5.0 33.2 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