Iron in PDB 4i8v: Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone

All present enzymatic activity of Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone:
1.14.14.1;

The structure of Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone, PDB code: 4i8v was solved by A.A.Walsh, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.24 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.003, 195.491, 235.855, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 24.4

The binding sites of Iron atom in the Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone (pdb code 4i8v). 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 1A1 in Complex with Alpha-Naphthoflavone, PDB code: 4i8v:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone


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 1A1 in Complex with Alpha-Naphthoflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:39.4 occ:1.00 FE A:HEM601 0.0 39.4 1.0 ND A:HEM601 1.9 39.6 1.0 NA A:HEM601 2.0 38.5 1.0 NB A:HEM601 2.0 36.2 1.0 NC A:HEM601 2.1 42.9 1.0 SG A:CYS457 2.2 37.6 1.0 C4D A:HEM601 2.9 36.6 1.0 C1D A:HEM601 2.9 39.7 1.0 C1B A:HEM601 3.0 39.4 1.0 C4B A:HEM601 3.0 39.2 1.0 C4A A:HEM601 3.0 33.1 1.0 C1A A:HEM601 3.0 37.3 1.0 C4C A:HEM601 3.0 41.8 1.0 C1C A:HEM601 3.1 43.4 1.0 CHB A:HEM601 3.4 34.8 1.0 CB A:CYS457 3.4 40.7 1.0 CHA A:HEM601 3.4 38.7 1.0 CHD A:HEM601 3.4 40.0 1.0 CHC A:HEM601 3.4 44.0 1.0 CA A:CYS457 4.0 40.0 1.0 C3D A:HEM601 4.2 33.4 1.0 C2D A:HEM601 4.2 35.7 1.0 C2B A:HEM601 4.2 37.0 1.0 C3A A:HEM601 4.2 36.5 1.0 C3B A:HEM601 4.2 37.9 1.0 C2A A:HEM601 4.2 35.0 1.0 C3C A:HEM601 4.3 45.5 1.0 C2C A:HEM601 4.3 44.8 1.0 C4 A:BHF602 4.4 81.0 1.0 N A:GLY459 4.8 38.2 1.0 CB A:ALA317 4.8 35.4 1.0 C A:CYS457 4.8 38.1 1.0 N A:ILE458 4.8 34.5 1.0 C5 A:BHF602 4.9 74.1 1.0

Iron binding site 2 out of 4 in the Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone


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 1A1 in Complex with Alpha-Naphthoflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:47.8 occ:1.00 FE B:HEM601 0.0 47.8 1.0 ND B:HEM601 1.9 46.0 1.0 NA B:HEM601 2.0 47.9 1.0 NB B:HEM601 2.0 45.7 1.0 NC B:HEM601 2.1 53.4 1.0 SG B:CYS457 2.2 49.5 1.0 C1D B:HEM601 2.9 48.8 1.0 C4D B:HEM601 2.9 45.2 1.0 C4A B:HEM601 3.0 42.5 1.0 C1B B:HEM601 3.0 43.2 1.0 C4B B:HEM601 3.0 51.9 1.0 C1A B:HEM601 3.0 43.8 1.0 C4C B:HEM601 3.0 47.3 1.0 C1C B:HEM601 3.1 50.6 1.0 CHB B:HEM601 3.3 40.7 1.0 CHD B:HEM601 3.4 42.3 1.0 CHA B:HEM601 3.4 46.9 1.0 CHC B:HEM601 3.4 49.5 1.0 CB B:CYS457 3.5 48.8 1.0 CA B:CYS457 4.0 51.4 1.0 C2D B:HEM601 4.1 48.7 1.0 C3D B:HEM601 4.2 43.1 1.0 C3A B:HEM601 4.2 40.1 1.0 C2A B:HEM601 4.2 42.5 1.0 C2B B:HEM601 4.2 43.6 1.0 C3C B:HEM601 4.2 53.6 1.0 C3B B:HEM601 4.3 45.1 1.0 C2C B:HEM601 4.3 56.1 1.0 C4 B:BHF602 4.5 67.2 1.0 C5 B:BHF602 4.7 68.9 1.0 N B:GLY459 4.8 44.3 1.0 N B:ILE458 4.8 55.3 1.0 CB B:ALA317 4.9 47.6 1.0 C B:CYS457 4.9 57.2 1.0 CG2 B:THR321 5.0 53.2 1.0

Iron binding site 3 out of 4 in the Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone


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 1A1 in Complex with Alpha-Naphthoflavone within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe600 b:67.3 occ:1.00 FE C:HEM600 0.0 67.3 1.0 ND C:HEM600 1.9 55.6 1.0 NA C:HEM600 2.0 49.7 1.0 NB C:HEM600 2.1 50.7 1.0 NC C:HEM600 2.1 63.5 1.0 SG C:CYS457 2.4 75.3 1.0 C1D C:HEM600 2.8 55.9 1.0 C4D C:HEM600 2.9 59.1 1.0 C1A C:HEM600 3.0 53.4 1.0 C4A C:HEM600 3.0 54.5 1.0 C4B C:HEM600 3.0 51.1 1.0 C1B C:HEM600 3.1 52.7 1.0 C4C C:HEM600 3.1 61.5 1.0 C1C C:HEM600 3.1 56.3 1.0 CHA C:HEM600 3.3 55.1 1.0 CB C:CYS457 3.4 79.5 1.0 CHD C:HEM600 3.4 60.5 1.0 CHC C:HEM600 3.4 51.5 1.0 CHB C:HEM600 3.4 51.8 1.0 CA C:CYS457 4.0 79.7 1.0 C2D C:HEM600 4.1 55.1 1.0 C3D C:HEM600 4.1 61.0 1.0 C2A C:HEM600 4.2 53.5 1.0 C3A C:HEM600 4.2 53.6 1.0 C3B C:HEM600 4.3 48.3 1.0 C2B C:HEM600 4.3 48.9 1.0 C3C C:HEM600 4.3 61.6 1.0 C2C C:HEM600 4.3 57.9 1.0 C4 C:BHF601 4.6 0.6 1.0 CB C:ALA317 4.7 79.8 1.0 C C:CYS457 4.8 86.3 1.0 N C:ILE458 4.9 81.6 1.0 N C:GLY459 4.9 77.1 1.0

Iron binding site 4 out of 4 in the Human Cytochrome P450 1A1 in Complex with Alpha-Naphthoflavone


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 1A1 in Complex with Alpha-Naphthoflavone within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe600 b:60.3 occ:1.00 FE D:HEM600 0.0 60.3 1.0 ND D:HEM600 1.9 58.0 1.0 NA D:HEM600 2.0 48.7 1.0 NC D:HEM600 2.0 49.4 1.0 NB D:HEM600 2.1 51.2 1.0 SG D:CYS457 2.3 65.5 1.0 C1D D:HEM600 2.8 56.1 1.0 C4D D:HEM600 2.9 57.7 1.0 C4A D:HEM600 3.0 45.5 1.0 C1A D:HEM600 3.0 50.8 1.0 C4C D:HEM600 3.0 48.8 1.0 C1B D:HEM600 3.0 46.6 1.0 C4B D:HEM600 3.0 50.9 1.0 C1C D:HEM600 3.0 50.2 1.0 CHD D:HEM600 3.3 53.4 1.0 CHB D:HEM600 3.3 46.6 1.0 CHA D:HEM600 3.4 54.8 1.0 CB D:CYS457 3.4 67.3 1.0 CHC D:HEM600 3.4 52.6 1.0 CA D:CYS457 4.1 70.6 1.0 C2D D:HEM600 4.1 55.9 1.0 C3D D:HEM600 4.1 57.5 1.0 C3A D:HEM600 4.2 46.7 1.0 C2A D:HEM600 4.2 51.5 1.0 C2C D:HEM600 4.2 40.6 1.0 C3C D:HEM600 4.2 48.5 1.0 C2B D:HEM600 4.3 53.4 1.0 C3B D:HEM600 4.3 53.6 1.0 C4 D:BHF601 4.5 0.9 1.0 CB D:ALA317 4.6 67.5 1.0 N D:GLY459 4.8 65.7 1.0 CG2 D:THR321 4.8 61.0 1.0 C D:CYS457 5.0 62.7 1.0 N D:ILE458 5.0 58.5 1.0

A.A.Walsh, G.D.Szklarz, E.E.Scott. Human Cytochrome P450 1A1 Structure and Utility in Understanding Drug and Xenobiotic Metabolism. J.Biol.Chem. V. 288 12932 2013.
ISSN: ISSN 0021-9258
PubMed: 23508959
DOI: 10.1074/JBC.M113.452953