Iron in PDB 4ejj: Human Cytochrome P450 2A6 in Complex with Nicotine

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

The structure of Human Cytochrome P450 2A6 in Complex with Nicotine, PDB code: 4ejj 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)	97.02 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.214, 194.038, 90.266, 90.00, 102.70, 90.00
R / Rfree (%)	20.3 / 26.4

The binding sites of Iron atom in the Human Cytochrome P450 2A6 in Complex with Nicotine (pdb code 4ejj). 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 Nicotine, PDB code: 4ejj:
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 Nicotine


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 Nicotine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:27.9 occ:1.00 FE A:HEM500 0.0 27.9 1.0 NB A:HEM500 2.1 25.2 1.0 NC A:HEM500 2.1 28.7 1.0 ND A:HEM500 2.1 30.2 1.0 NA A:HEM500 2.1 29.8 1.0 C8 A:NCT501 2.3 45.9 1.0 SG A:CYS439 2.4 27.9 1.0 C4B A:HEM500 3.0 22.9 1.0 C1C A:HEM500 3.0 25.2 1.0 C1B A:HEM500 3.1 24.8 1.0 C4D A:HEM500 3.1 31.1 1.0 C1A A:HEM500 3.1 26.0 1.0 C1D A:HEM500 3.1 26.6 1.0 C4A A:HEM500 3.1 27.6 1.0 C4C A:HEM500 3.1 25.3 1.0 CB A:CYS439 3.3 29.6 1.0 CHC A:HEM500 3.3 24.1 1.0 C9 A:NCT501 3.4 49.4 1.0 CHA A:HEM500 3.4 25.1 1.0 CHB A:HEM500 3.5 25.8 1.0 CHD A:HEM500 3.5 23.3 1.0 C7 A:NCT501 3.5 49.1 1.0 CA A:CYS439 4.2 29.1 1.0 C3B A:HEM500 4.2 26.5 1.0 C2B A:HEM500 4.3 19.8 1.0 C2C A:HEM500 4.3 28.6 1.0 C3C A:HEM500 4.3 28.6 1.0 C3A A:HEM500 4.3 30.0 1.0 C2A A:HEM500 4.3 27.5 1.0 C2D A:HEM500 4.3 30.5 1.0 C3D A:HEM500 4.4 30.3 1.0 N2 A:NCT501 4.5 48.5 1.0 C6 A:NCT501 4.6 48.7 1.0 N A:GLY441 4.9 26.7 1.0 C A:CYS439 4.9 28.0 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 2A6 in Complex with Nicotine


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 Nicotine within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:32.1 occ:1.00 FE B:HEM500 0.0 32.1 1.0 NB B:HEM500 2.1 29.9 1.0 NA B:HEM500 2.1 34.7 1.0 NC B:HEM500 2.1 35.0 1.0 ND B:HEM500 2.2 32.2 1.0 SG B:CYS439 2.2 34.5 1.0 C9 B:NCT501 2.5 54.1 1.0 C4B B:HEM500 3.0 29.6 1.0 C1C B:HEM500 3.0 32.9 1.0 C1A B:HEM500 3.1 30.0 1.0 C4A B:HEM500 3.1 30.9 1.0 C4D B:HEM500 3.1 32.4 1.0 C1B B:HEM500 3.1 30.3 1.0 C4C B:HEM500 3.1 34.3 1.0 C1D B:HEM500 3.2 32.1 1.0 CHC B:HEM500 3.3 34.0 1.0 CHA B:HEM500 3.4 30.4 1.0 CB B:CYS439 3.4 35.1 1.0 CHB B:HEM500 3.4 31.2 1.0 CHD B:HEM500 3.5 34.7 1.0 C8 B:NCT501 3.6 57.4 1.0 N2 B:NCT501 3.7 55.7 1.0 CA B:CYS439 4.1 34.3 1.0 C10 B:NCT501 4.2 57.9 1.0 C3B B:HEM500 4.3 30.6 1.0 C3A B:HEM500 4.3 31.3 1.0 C2C B:HEM500 4.3 34.5 1.0 C2A B:HEM500 4.3 30.9 1.0 C3C B:HEM500 4.3 34.1 1.0 C2B B:HEM500 4.4 29.7 1.0 C3D B:HEM500 4.4 34.5 1.0 C2D B:HEM500 4.4 35.1 1.0 C6 B:NCT501 4.8 54.5 1.0 C7 B:NCT501 4.9 55.0 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 2A6 in Complex with Nicotine


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 Nicotine within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe500 b:37.5 occ:1.00 FE C:HEM500 0.0 37.5 1.0 NA C:HEM500 1.9 35.8 1.0 NC C:HEM500 2.0 39.5 1.0 NB C:HEM500 2.1 41.9 1.0 ND C:HEM500 2.2 37.0 1.0 SG C:CYS439 2.4 39.1 1.0 C4A C:HEM500 2.9 37.2 1.0 C1A C:HEM500 3.0 34.7 1.0 C4C C:HEM500 3.0 39.8 1.0 C1B C:HEM500 3.1 40.3 1.0 C9 C:NCT501 3.1 63.7 1.0 C1C C:HEM500 3.1 41.9 1.0 C4B C:HEM500 3.1 42.7 1.0 C1D C:HEM500 3.1 35.6 1.0 C4D C:HEM500 3.2 37.0 1.0 CHB C:HEM500 3.3 38.2 1.0 CB C:CYS439 3.4 37.7 1.0 CHD C:HEM500 3.4 37.0 1.0 C8 C:NCT501 3.4 63.0 1.0 CHA C:HEM500 3.5 36.0 1.0 CHC C:HEM500 3.5 41.5 1.0 C7 C:NCT501 3.7 60.2 1.0 N2 C:NCT501 4.0 62.6 1.0 C6 C:NCT501 4.1 59.8 1.0 C3A C:HEM500 4.1 38.7 1.0 C2A C:HEM500 4.2 34.7 1.0 C3C C:HEM500 4.3 42.5 1.0 CA C:CYS439 4.3 38.2 1.0 C2C C:HEM500 4.3 40.6 1.0 C2B C:HEM500 4.3 43.1 1.0 C3B C:HEM500 4.3 42.3 1.0 C2D C:HEM500 4.4 39.9 1.0 C3D C:HEM500 4.4 38.0 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 2A6 in Complex with Nicotine


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 Nicotine within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe502 b:35.8 occ:1.00 FE D:HEM502 0.0 35.8 1.0 NA D:HEM502 2.0 34.9 1.0 NB D:HEM502 2.1 38.0 1.0 NC D:HEM502 2.1 38.6 1.0 ND D:HEM502 2.1 34.2 1.0 SG D:CYS439 2.3 30.7 1.0 C8 D:NCT501 2.6 60.5 1.0 C1A D:HEM502 3.0 32.9 1.0 C4B D:HEM502 3.0 38.0 1.0 C1C D:HEM502 3.0 38.8 1.0 C4D D:HEM502 3.1 30.0 1.0 C4A D:HEM502 3.1 32.6 1.0 C1B D:HEM502 3.1 36.1 1.0 C4C D:HEM502 3.1 36.9 1.0 C1D D:HEM502 3.1 33.0 1.0 CB D:CYS439 3.3 31.9 1.0 C7 D:NCT501 3.4 63.2 1.0 CHC D:HEM502 3.4 36.4 1.0 CHA D:HEM502 3.4 29.4 1.0 C9 D:NCT501 3.4 62.9 1.0 CHB D:HEM502 3.5 33.0 1.0 CHD D:HEM502 3.5 31.3 1.0 CA D:CYS439 4.3 31.7 1.0 C2A D:HEM502 4.3 33.7 1.0 N2 D:NCT501 4.3 64.9 1.0 C3B D:HEM502 4.3 36.8 1.0 C3A D:HEM502 4.3 30.4 1.0 C2C D:HEM502 4.3 41.2 1.0 C2B D:HEM502 4.3 34.7 1.0 C3D D:HEM502 4.3 31.8 1.0 C3C D:HEM502 4.3 39.7 1.0 C2D D:HEM502 4.4 33.4 1.0 C6 D:NCT501 4.6 63.7 1.0 N D:GLY441 4.9 32.4 1.0 C D:CYS439 4.9 30.4 1.0

N.M.Devore, E.E.Scott. Nicotine and 4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone Binding and Access Channel in Human Cytochrome P450 2A6 and 2A13 Enzymes. J.Biol.Chem. V. 287 26576 2012.
ISSN: ISSN 0021-9258
PubMed: 22700965
DOI: 10.1074/JBC.M112.372813