Iron in PDB 3t3q: Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine

All present enzymatic activity of Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine:
1.14.14.1;

The structure of Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine, PDB code: 3t3q was solved by N.M.Devore, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.32 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.952, 159.836, 103.855, 90.00, 91.79, 90.00
R / Rfree (%)	21.1 / 25.7

The binding sites of Iron atom in the Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine (pdb code 3t3q). 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 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine, PDB code: 3t3q:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine


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 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:29.6 occ:1.00 FE A:HEM500 0.0 29.6 1.0 ND A:HEM500 2.0 26.2 1.0 NB A:HEM500 2.1 27.4 1.0 NC A:HEM500 2.1 27.4 1.0 NA A:HEM500 2.1 26.6 1.0 SG A:CYS439 2.4 28.7 1.0 N3 A:9PL501 2.5 39.2 1.0 C1D A:HEM500 3.0 25.5 1.0 C4D A:HEM500 3.0 25.1 1.0 C4B A:HEM500 3.1 27.1 1.0 C4C A:HEM500 3.1 26.0 1.0 C1B A:HEM500 3.1 27.1 1.0 C1C A:HEM500 3.1 27.1 1.0 C1A A:HEM500 3.1 25.4 1.0 C4A A:HEM500 3.1 26.5 1.0 CB A:CYS439 3.3 28.3 1.0 CHD A:HEM500 3.4 25.5 1.0 CHA A:HEM500 3.4 24.4 1.0 CHC A:HEM500 3.4 27.4 1.0 CHB A:HEM500 3.5 26.7 1.0 C2 A:9PL501 3.5 39.0 1.0 C4 A:9PL501 3.5 39.5 1.0 CA A:CYS439 4.2 28.1 1.0 C2D A:HEM500 4.3 23.8 1.0 C3D A:HEM500 4.3 23.6 1.0 C3B A:HEM500 4.3 26.9 1.0 C3C A:HEM500 4.3 25.4 1.0 C2B A:HEM500 4.3 26.0 1.0 C2C A:HEM500 4.3 26.8 1.0 C2A A:HEM500 4.3 26.4 1.0 C3A A:HEM500 4.4 26.1 1.0 CB A:ALA301 4.6 26.1 1.0 N1 A:9PL501 4.6 39.0 1.0 C5 A:9PL501 4.7 38.9 1.0 N A:GLY441 4.9 27.4 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine


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 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:26.2 occ:1.00 FE B:HEM500 0.0 26.2 1.0 NA B:HEM500 2.0 23.7 1.0 NB B:HEM500 2.1 23.3 1.0 NC B:HEM500 2.1 24.2 1.0 ND B:HEM500 2.1 25.1 1.0 SG B:CYS439 2.5 25.5 1.0 N3 B:9PL501 2.5 42.4 1.0 C1A B:HEM500 3.0 23.2 1.0 C4B B:HEM500 3.1 22.8 1.0 C4A B:HEM500 3.1 24.1 1.0 C1C B:HEM500 3.1 24.5 1.0 C1B B:HEM500 3.1 22.9 1.0 C4D B:HEM500 3.1 24.6 1.0 C4C B:HEM500 3.1 24.8 1.0 C1D B:HEM500 3.1 24.3 1.0 CB B:CYS439 3.4 24.6 1.0 CHA B:HEM500 3.4 23.0 1.0 CHC B:HEM500 3.4 22.8 1.0 C2 B:9PL501 3.4 42.2 1.0 CHB B:HEM500 3.5 23.0 1.0 CHD B:HEM500 3.5 23.4 1.0 C4 B:9PL501 3.5 42.7 1.0 CA B:CYS439 4.2 24.7 1.0 C2A B:HEM500 4.3 23.3 1.0 C3A B:HEM500 4.3 23.2 1.0 C3B B:HEM500 4.3 21.6 1.0 C2C B:HEM500 4.3 24.8 1.0 C2B B:HEM500 4.3 20.9 1.0 C3C B:HEM500 4.3 24.5 1.0 C3D B:HEM500 4.4 23.8 1.0 C2D B:HEM500 4.4 23.7 1.0 N1 B:9PL501 4.6 42.0 1.0 CB B:ALA301 4.6 20.8 1.0 C5 B:9PL501 4.7 42.2 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine


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 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:24.5 occ:1.00 FE C:HEM500 0.0 24.5 1.0 NB C:HEM500 2.0 20.6 1.0 NA C:HEM500 2.0 21.2 1.0 NC C:HEM500 2.0 21.9 1.0 ND C:HEM500 2.1 21.6 1.0 SG C:CYS439 2.4 24.7 1.0 N3 C:9PL501 2.5 37.6 1.0 C1B C:HEM500 3.0 19.7 1.0 C4B C:HEM500 3.0 20.7 1.0 C1C C:HEM500 3.0 21.6 1.0 C4A C:HEM500 3.1 20.3 1.0 C1A C:HEM500 3.1 21.2 1.0 C4C C:HEM500 3.1 20.9 1.0 C4D C:HEM500 3.1 20.5 1.0 C1D C:HEM500 3.1 19.7 1.0 C2 C:9PL501 3.4 37.0 1.0 CHC C:HEM500 3.4 20.1 1.0 CHB C:HEM500 3.4 19.2 1.0 CHA C:HEM500 3.4 22.0 1.0 CHD C:HEM500 3.4 19.1 1.0 CB C:CYS439 3.5 25.0 1.0 C4 C:9PL501 3.6 36.5 1.0 C2B C:HEM500 4.3 18.6 1.0 C3B C:HEM500 4.3 19.0 1.0 C2A C:HEM500 4.3 21.3 1.0 C2C C:HEM500 4.3 20.8 1.0 C3A C:HEM500 4.3 21.4 1.0 C3C C:HEM500 4.3 21.4 1.0 CA C:CYS439 4.3 24.9 1.0 C2D C:HEM500 4.4 19.4 1.0 C3D C:HEM500 4.4 20.1 1.0 CB C:ALA301 4.5 22.7 1.0 N1 C:9PL501 4.6 36.0 1.0 C5 C:9PL501 4.7 36.3 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine


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 2A6 I208S/I300F/G301A/S369G in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:25.9 occ:1.00 FE D:HEM500 0.0 25.9 1.0 NC D:HEM500 2.0 22.6 1.0 NA D:HEM500 2.1 23.7 1.0 ND D:HEM500 2.1 22.0 1.0 NB D:HEM500 2.1 23.5 1.0 SG D:CYS439 2.4 24.8 1.0 N3 D:9PL501 2.5 41.0 1.0 C1C D:HEM500 3.0 24.0 1.0 C1A D:HEM500 3.0 23.5 1.0 C4C D:HEM500 3.1 23.1 1.0 C4B D:HEM500 3.1 23.3 1.0 C4D D:HEM500 3.1 21.4 1.0 C4A D:HEM500 3.1 24.8 1.0 C1D D:HEM500 3.1 21.3 1.0 C1B D:HEM500 3.2 23.6 1.0 CB D:CYS439 3.3 25.0 1.0 CHC D:HEM500 3.4 23.9 1.0 CHA D:HEM500 3.4 23.3 1.0 C2 D:9PL501 3.4 42.1 1.0 C4 D:9PL501 3.5 41.8 1.0 CHD D:HEM500 3.5 19.8 1.0 CHB D:HEM500 3.5 24.0 1.0 CA D:CYS439 4.2 25.1 1.0 C2C D:HEM500 4.2 23.6 1.0 C3C D:HEM500 4.3 22.9 1.0 C2A D:HEM500 4.3 24.2 1.0 C3A D:HEM500 4.3 24.0 1.0 C3D D:HEM500 4.3 21.7 1.0 C3B D:HEM500 4.3 22.9 1.0 C2D D:HEM500 4.4 20.3 1.0 C2B D:HEM500 4.4 23.6 1.0 N1 D:9PL501 4.6 42.4 1.0 C5 D:9PL501 4.6 42.2 1.0 CB D:ALA301 4.6 25.6 1.0

N.M.Devore, K.M.Meneely, A.G.Bart, E.S.Stephens, K.P.Battaile, E.E.Scott. Structural Comparison of Cytochromes P450 2A6, 2A13, and 2E1 with Pilocarpine. Febs J. V. 279 1621 2012.
ISSN: ISSN 1742-464X
PubMed: 22051186
DOI: 10.1111/J.1742-4658.2011.08412.X