Iron in PDB 3t3r: Human Cytochrome P450 2A6 in Complex with Pilocarpine

All present enzymatic activity of Human Cytochrome P450 2A6 in Complex with Pilocarpine:
1.14.14.1;

The structure of Human Cytochrome P450 2A6 in Complex with Pilocarpine, PDB code: 3t3r 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)	79.00 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	70.336, 158.005, 104.453, 90.00, 92.10, 90.00
R / Rfree (%)	19.9 / 26

The binding sites of Iron atom in the Human Cytochrome P450 2A6 in Complex with Pilocarpine (pdb code 3t3r). 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 in Complex with Pilocarpine, PDB code: 3t3r:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 2A6 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 in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:23.6 occ:1.00 FE A:HEM500 0.0 23.6 1.0 NA A:HEM500 2.0 19.1 1.0 N3 A:9PL501 2.0 35.6 1.0 NC A:HEM500 2.1 20.6 1.0 NB A:HEM500 2.1 20.5 1.0 ND A:HEM500 2.1 20.8 1.0 SG A:CYS439 2.5 26.5 1.0 C2 A:9PL501 3.0 36.8 1.0 C4A A:HEM500 3.0 19.1 1.0 C4 A:9PL501 3.0 36.1 1.0 C1A A:HEM500 3.0 20.2 1.0 C4C A:HEM500 3.1 19.9 1.0 C1D A:HEM500 3.1 20.5 1.0 C1C A:HEM500 3.1 20.1 1.0 C4B A:HEM500 3.1 19.9 1.0 C1B A:HEM500 3.1 20.5 1.0 C4D A:HEM500 3.1 20.2 1.0 CB A:CYS439 3.4 25.6 1.0 CHD A:HEM500 3.4 18.6 1.0 CHB A:HEM500 3.4 18.7 1.0 CHA A:HEM500 3.4 19.6 1.0 CHC A:HEM500 3.4 20.2 1.0 N1 A:9PL501 4.2 37.1 1.0 C5 A:9PL501 4.2 36.6 1.0 CA A:CYS439 4.2 26.0 1.0 C3A A:HEM500 4.2 19.3 1.0 C2A A:HEM500 4.3 20.4 1.0 C3C A:HEM500 4.3 18.8 1.0 C2C A:HEM500 4.3 19.3 1.0 C3B A:HEM500 4.3 20.6 1.0 C2B A:HEM500 4.3 20.4 1.0 C2D A:HEM500 4.3 21.6 1.0 C3D A:HEM500 4.4 21.1 1.0 N A:GLY441 4.9 25.0 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 2A6 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 in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:22.2 occ:1.00 FE B:HEM500 0.0 22.2 1.0 NA B:HEM500 2.0 18.6 1.0 NC B:HEM500 2.1 20.5 1.0 NB B:HEM500 2.1 19.8 1.0 ND B:HEM500 2.1 19.6 1.0 N3 B:9PL501 2.3 32.6 1.0 SG B:CYS439 2.4 19.0 1.0 C4A B:HEM500 3.0 19.7 1.0 C4C B:HEM500 3.1 20.1 1.0 C1A B:HEM500 3.1 18.7 1.0 C1B B:HEM500 3.1 19.6 1.0 C1D B:HEM500 3.1 18.6 1.0 C1C B:HEM500 3.1 19.2 1.0 C4D B:HEM500 3.1 18.7 1.0 C4B B:HEM500 3.1 19.8 1.0 C4 B:9PL501 3.2 33.2 1.0 C2 B:9PL501 3.3 33.2 1.0 CB B:CYS439 3.3 20.7 1.0 CHB B:HEM500 3.4 19.4 1.0 CHD B:HEM500 3.4 17.6 1.0 CHA B:HEM500 3.4 18.9 1.0 CHC B:HEM500 3.5 19.2 1.0 CA B:CYS439 4.2 21.3 1.0 C3A B:HEM500 4.2 19.4 1.0 C2A B:HEM500 4.3 19.5 1.0 C3C B:HEM500 4.3 19.7 1.0 C2C B:HEM500 4.3 19.6 1.0 C2B B:HEM500 4.3 18.9 1.0 C3D B:HEM500 4.3 17.2 1.0 C3B B:HEM500 4.3 19.5 1.0 C2D B:HEM500 4.3 17.9 1.0 C5 B:9PL501 4.4 34.4 1.0 N1 B:9PL501 4.4 34.6 1.0 C B:CYS439 5.0 21.6 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 2A6 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 in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:24.2 occ:1.00 FE C:HEM500 0.0 24.2 1.0 NA C:HEM500 2.0 22.7 1.0 NB C:HEM500 2.1 21.8 1.0 NC C:HEM500 2.1 22.6 1.0 ND C:HEM500 2.1 22.8 1.0 N3 C:9PL501 2.2 30.0 1.0 SG C:CYS439 2.3 24.0 1.0 C1A C:HEM500 3.0 21.9 1.0 C4A C:HEM500 3.0 22.5 1.0 C4B C:HEM500 3.1 20.3 1.0 C1B C:HEM500 3.1 21.6 1.0 C1C C:HEM500 3.1 21.6 1.0 C4D C:HEM500 3.1 21.4 1.0 C4C C:HEM500 3.1 21.8 1.0 C1D C:HEM500 3.2 21.9 1.0 C2 C:9PL501 3.2 30.2 1.0 C4 C:9PL501 3.2 29.8 1.0 CB C:CYS439 3.4 24.1 1.0 CHA C:HEM500 3.4 21.3 1.0 CHB C:HEM500 3.4 22.3 1.0 CHC C:HEM500 3.4 20.4 1.0 CHD C:HEM500 3.5 21.4 1.0 CA C:CYS439 4.3 24.1 1.0 C3A C:HEM500 4.3 21.5 1.0 C2A C:HEM500 4.3 21.3 1.0 C3B C:HEM500 4.3 20.4 1.0 C2B C:HEM500 4.3 20.7 1.0 C2C C:HEM500 4.3 21.8 1.0 C3C C:HEM500 4.3 22.3 1.0 N1 C:9PL501 4.3 31.0 1.0 C5 C:9PL501 4.4 30.3 1.0 C3D C:HEM500 4.4 20.9 1.0 C2D C:HEM500 4.4 21.7 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 2A6 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 in Complex with Pilocarpine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe500 b:24.3 occ:1.00 FE D:HEM500 0.0 24.3 1.0 NA D:HEM500 2.0 21.9 1.0 NB D:HEM500 2.0 22.4 1.0 NC D:HEM500 2.1 22.8 1.0 ND D:HEM500 2.1 22.2 1.0 N3 D:9PL501 2.4 31.2 1.0 SG D:CYS439 2.4 21.7 1.0 C4A D:HEM500 3.0 22.7 1.0 C1B D:HEM500 3.0 22.0 1.0 C1A D:HEM500 3.0 20.4 1.0 C4B D:HEM500 3.1 21.6 1.0 C4C D:HEM500 3.1 22.2 1.0 C1C D:HEM500 3.1 21.6 1.0 C4D D:HEM500 3.1 21.0 1.0 C1D D:HEM500 3.1 20.8 1.0 C4 D:9PL501 3.2 32.3 1.0 CHB D:HEM500 3.3 21.8 1.0 CHA D:HEM500 3.4 20.9 1.0 CB D:CYS439 3.4 22.2 1.0 CHD D:HEM500 3.4 22.7 1.0 CHC D:HEM500 3.4 20.6 1.0 C2 D:9PL501 3.5 32.0 1.0 C3A D:HEM500 4.2 20.1 1.0 C2A D:HEM500 4.2 20.1 1.0 C2B D:HEM500 4.2 21.3 1.0 C3B D:HEM500 4.3 20.6 1.0 CA D:CYS439 4.3 22.8 1.0 C3C D:HEM500 4.3 21.5 1.0 C2C D:HEM500 4.3 21.6 1.0 C3D D:HEM500 4.4 20.6 1.0 C2D D:HEM500 4.4 20.2 1.0 C5 D:9PL501 4.4 33.1 1.0 N1 D:9PL501 4.5 32.9 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