Iron in PDB 3e6i: Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole

All present enzymatic activity of Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole:
1.14.14.1;

The structure of Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole, PDB code: 3e6i was solved by P.R.Porubsky, K.M.Meneely, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.78 / 2.20
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	71.083, 71.083, 225.170, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 28.3

The binding sites of Iron atom in the Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole (pdb code 3e6i). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole, PDB code: 3e6i:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole


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 2E1 in Complex with the Inhibitor Indazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:31.6 occ:1.00 FE A:HEM500 0.0 31.6 1.0 NA A:HEM500 2.1 30.7 1.0 NB A:HEM500 2.1 30.5 1.0 ND A:HEM500 2.1 31.2 1.0 NC A:HEM500 2.2 30.7 1.0 N2 A:LZ1501 2.2 30.2 1.0 SG A:CYS437 2.3 33.0 1.0 C4D A:HEM500 3.0 30.3 1.0 C1A A:HEM500 3.0 31.9 1.0 C4A A:HEM500 3.1 30.7 1.0 C1B A:HEM500 3.1 31.6 1.0 C4B A:HEM500 3.1 30.9 1.0 C1C A:HEM500 3.2 31.7 1.0 C1D A:HEM500 3.2 30.5 1.0 C4C A:HEM500 3.2 31.6 1.0 C9 A:LZ1501 3.2 29.2 1.0 N A:LZ1501 3.2 29.5 1.0 CB A:CYS437 3.3 33.0 1.0 CHA A:HEM500 3.4 30.9 1.0 CHB A:HEM500 3.4 30.6 1.0 CHC A:HEM500 3.5 30.6 1.0 CHD A:HEM500 3.5 31.0 1.0 CA A:CYS437 3.9 33.6 1.0 C2A A:HEM500 4.3 31.5 1.0 C3D A:HEM500 4.3 30.2 1.0 C3A A:HEM500 4.3 30.9 1.0 C2B A:HEM500 4.3 31.6 1.0 C3B A:HEM500 4.3 31.6 1.0 C2 A:LZ1501 4.3 28.9 1.0 C1 A:LZ1501 4.4 28.3 1.0 C2D A:HEM500 4.4 30.6 1.0 C2C A:HEM500 4.4 31.3 1.0 C3C A:HEM500 4.4 33.0 1.0 C A:CYS437 4.6 33.8 1.0 N A:ALA438 4.6 34.4 1.0 N A:GLY439 4.7 35.6 1.0 CB A:ALA299 4.8 29.6 1.0 OG1 A:THR303 5.0 27.8 1.0

Iron binding site 2 out of 2 in the Human Cytochrome P450 2E1 in Complex with the Inhibitor Indazole


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 2E1 in Complex with the Inhibitor Indazole 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 31.2 1.0 NC B:HEM500 2.1 30.2 1.0 ND B:HEM500 2.1 31.4 1.0 N2 B:LZ1501 2.2 33.2 1.0 SG B:CYS437 2.4 33.2 1.0 C1C B:HEM500 3.0 29.8 1.0 C4D B:HEM500 3.1 32.0 1.0 C1A B:HEM500 3.1 33.1 1.0 C4B B:HEM500 3.1 30.8 1.0 C9 B:LZ1501 3.1 32.0 1.0 C4A B:HEM500 3.1 30.8 1.0 C1B B:HEM500 3.1 30.8 1.0 C4C B:HEM500 3.1 30.2 1.0 C1D B:HEM500 3.1 31.2 1.0 CB B:CYS437 3.3 34.5 1.0 N B:LZ1501 3.4 33.4 1.0 CHA B:HEM500 3.4 30.9 1.0 CHC B:HEM500 3.4 28.9 1.0 CHB B:HEM500 3.5 29.6 1.0 CHD B:HEM500 3.5 30.3 1.0 CA B:CYS437 3.9 35.1 1.0 C2C B:HEM500 4.3 29.6 1.0 C3C B:HEM500 4.3 30.0 1.0 C2 B:LZ1501 4.3 31.9 1.0 C2A B:HEM500 4.3 31.9 1.0 C3A B:HEM500 4.3 32.8 1.0 C3B B:HEM500 4.3 29.4 1.0 C3D B:HEM500 4.3 31.7 1.0 C2B B:HEM500 4.3 29.8 1.0 C2D B:HEM500 4.4 31.6 1.0 C1 B:LZ1501 4.5 31.7 1.0 N B:ALA438 4.5 36.0 1.0 C B:CYS437 4.5 35.4 1.0 N B:GLY439 4.8 37.4 1.0 CB B:ALA299 4.8 32.7 1.0 OG1 B:THR303 5.0 30.6 1.0

P.R.Porubsky, K.M.Meneely, E.E.Scott. Structures of Human Cytochrome P450 2E1: Insights Into the Binding of Inhibitors and Both Small Molecular Weight and Fatty Acid Substrates. J.Biol.Chem. V. 283 33698 2008.
ISSN: ISSN 0021-9258
PubMed: 18818195
DOI: 10.1074/JBC.M805999200