Iron in PDB 3e4e: Human Cytochrome P450 2E1 in Complex with the Inhibitor 4- Methylpyrazole

All present enzymatic activity of Human Cytochrome P450 2E1 in Complex with the Inhibitor 4- Methylpyrazole:
1.14.14.1;

The structure of Human Cytochrome P450 2E1 in Complex with the Inhibitor 4- Methylpyrazole, PDB code: 3e4e was solved by K.M.Meneely, P.R.Porubsky, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.15 / 2.60
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	71.193, 71.193, 225.888, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 27.7

The binding sites of Iron atom in the Human Cytochrome P450 2E1 in Complex with the Inhibitor 4- Methylpyrazole (pdb code 3e4e). 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 4- Methylpyrazole, PDB code: 3e4e:
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 4- Methylpyrazole


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 4- Methylpyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:13.1 occ:1.00 FE A:HEM500 0.0 13.1 1.0 N2 A:4PZ501 1.6 58.8 1.0 SG A:CYS437 1.7 41.4 1.0 NA A:HEM500 1.8 28.1 1.0 NB A:HEM500 1.9 27.3 1.0 NC A:HEM500 2.0 29.8 1.0 ND A:HEM500 2.0 29.0 1.0 C3 A:4PZ501 2.6 57.3 1.0 N1 A:4PZ501 2.7 59.2 1.0 C4A A:HEM500 2.9 32.5 1.0 C1A A:HEM500 2.9 32.4 1.0 C1B A:HEM500 3.0 31.7 1.0 C4B A:HEM500 3.0 30.7 1.0 C4D A:HEM500 3.0 34.3 1.0 C1C A:HEM500 3.0 31.1 1.0 C4C A:HEM500 3.0 32.9 1.0 C1D A:HEM500 3.1 31.9 1.0 CB A:CYS437 3.3 40.5 1.0 CHB A:HEM500 3.4 33.7 1.0 CHA A:HEM500 3.4 33.6 1.0 CHC A:HEM500 3.4 32.5 1.0 CHD A:HEM500 3.5 33.6 1.0 C4 A:4PZ501 3.7 55.5 1.0 C5 A:4PZ501 3.8 56.4 1.0 CA A:CYS437 4.0 41.5 1.0 C3A A:HEM500 4.2 33.5 1.0 C2A A:HEM500 4.2 33.5 1.0 C2B A:HEM500 4.2 33.3 1.0 C3B A:HEM500 4.2 33.5 1.0 C2C A:HEM500 4.2 32.4 1.0 C3C A:HEM500 4.2 34.9 1.0 C3D A:HEM500 4.3 36.2 1.0 C2D A:HEM500 4.3 33.9 1.0 N A:ALA438 4.7 42.6 1.0 CB A:ALA299 4.7 41.4 1.0 C A:CYS437 4.8 42.1 1.0 OG1 A:THR303 4.8 40.0 1.0

Iron binding site 2 out of 2 in the Human Cytochrome P450 2E1 in Complex with the Inhibitor 4- Methylpyrazole


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 4- Methylpyrazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:13.7 occ:1.00 FE B:HEM500 0.0 13.7 1.0 N2 B:4PZ501 1.7 55.9 1.0 NA B:HEM500 1.8 28.1 1.0 NC B:HEM500 1.8 28.6 1.0 NB B:HEM500 1.9 29.4 1.0 SG B:CYS437 2.0 43.6 1.0 ND B:HEM500 2.0 27.6 1.0 N1 B:4PZ501 2.5 57.2 1.0 C4A B:HEM500 2.9 32.9 1.0 C1C B:HEM500 2.9 31.5 1.0 C1B B:HEM500 2.9 32.7 1.0 C4C B:HEM500 2.9 31.4 1.0 C3 B:4PZ501 3.0 53.3 1.0 C1A B:HEM500 3.0 32.3 1.0 C4B B:HEM500 3.0 31.5 1.0 C1D B:HEM500 3.1 29.9 1.0 C4D B:HEM500 3.1 31.7 1.0 CB B:CYS437 3.3 43.3 1.0 CHB B:HEM500 3.3 33.8 1.0 CHC B:HEM500 3.4 32.3 1.0 CHD B:HEM500 3.4 30.4 1.0 CHA B:HEM500 3.5 33.1 1.0 C5 B:4PZ501 3.7 54.3 1.0 C4 B:4PZ501 3.9 54.0 1.0 CA B:CYS437 3.9 43.3 1.0 C2C B:HEM500 4.1 30.0 1.0 C3C B:HEM500 4.1 32.1 1.0 C2B B:HEM500 4.2 33.0 1.0 C3A B:HEM500 4.2 34.6 1.0 C3B B:HEM500 4.2 32.9 1.0 C2A B:HEM500 4.2 33.9 1.0 C3D B:HEM500 4.3 34.0 1.0 C2D B:HEM500 4.4 31.4 1.0 C B:CYS437 4.6 43.5 1.0 N B:ALA438 4.7 43.5 1.0 OG1 B:THR303 4.7 40.3 1.0 CB B:ALA299 4.8 44.0 1.0 N B:GLY439 4.9 43.0 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