Iron in PDB 3koh: Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid

The structure of Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid, PDB code: 3koh was solved by E.E.Scott, P.R.Porubsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.59 / 2.90
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	71.185, 71.185, 224.862, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 29.2

The binding sites of Iron atom in the Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid (pdb code 3koh). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid, PDB code: 3koh:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:33.7 occ:1.00 FE A:HEM500 0.0 33.7 1.0 NA A:HEM500 2.0 32.1 1.0 ND A:HEM500 2.0 30.1 1.0 NB A:HEM500 2.1 30.8 1.0 NC A:HEM500 2.1 29.6 1.0 SG A:CYS437 2.4 20.0 1.0 N14 A:OIO1 2.6 57.0 1.0 C4D A:HEM500 3.0 29.8 1.0 CB A:CYS437 3.0 20.0 1.0 C1A A:HEM500 3.0 32.0 1.0 C4A A:HEM500 3.1 34.3 1.0 C1D A:HEM500 3.1 29.4 1.0 C1C A:HEM500 3.1 28.9 1.0 C4B A:HEM500 3.1 30.2 1.0 C13 A:OIO1 3.1 58.2 1.0 C4C A:HEM500 3.1 29.9 1.0 C1B A:HEM500 3.1 30.8 1.0 CHA A:HEM500 3.3 30.9 1.0 CHC A:HEM500 3.4 28.9 1.0 CHD A:HEM500 3.5 29.5 1.0 CHB A:HEM500 3.5 33.1 1.0 C15 A:OIO1 3.7 58.7 1.0 CA A:CYS437 3.7 41.7 1.0 C3D A:HEM500 4.2 28.7 1.0 C2A A:HEM500 4.3 34.2 1.0 C3A A:HEM500 4.3 34.4 1.0 C2D A:HEM500 4.3 27.1 1.0 C2C A:HEM500 4.3 28.2 1.0 C3B A:HEM500 4.3 29.1 1.0 C12 A:OIO1 4.3 58.6 1.0 N A:ALA438 4.3 41.3 1.0 C2B A:HEM500 4.4 28.9 1.0 C3C A:HEM500 4.4 29.6 1.0 C A:CYS437 4.4 41.7 1.0 N11 A:OIO1 4.6 59.7 1.0 CB A:ALA299 4.9 46.1 1.0 CG2 A:THR303 5.0 36.1 1.0 N A:CYS437 5.0 42.3 1.0

Iron binding site 2 out of 2 in the Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cytochrome P450 2E1 with Omega-Imidazolyl Octanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe500 b:40.6 occ:1.00 FE B:HEM500 0.0 40.6 1.0 NC B:HEM500 2.0 41.9 1.0 ND B:HEM500 2.1 41.2 1.0 NA B:HEM500 2.1 43.5 1.0 NB B:HEM500 2.1 42.4 1.0 SG B:CYS437 2.5 20.0 1.0 N14 B:OIO1 2.5 57.0 1.0 C13 B:OIO1 3.0 58.2 1.0 C4C B:HEM500 3.0 42.9 1.0 C1C B:HEM500 3.0 41.3 1.0 C1D B:HEM500 3.1 41.0 1.0 C4D B:HEM500 3.1 41.8 1.0 C4B B:HEM500 3.1 41.9 1.0 C4A B:HEM500 3.1 44.6 1.0 C1A B:HEM500 3.1 42.8 1.0 C1B B:HEM500 3.1 42.8 1.0 CHD B:HEM500 3.4 42.3 1.0 CHC B:HEM500 3.4 41.5 1.0 CHA B:HEM500 3.4 42.3 1.0 CB B:CYS437 3.4 20.0 1.0 CHB B:HEM500 3.5 43.9 1.0 C15 B:OIO1 3.6 58.7 1.0 CA B:CYS437 4.1 40.1 1.0 C3C B:HEM500 4.2 43.4 1.0 C2C B:HEM500 4.2 42.1 1.0 C12 B:OIO1 4.2 58.6 1.0 C3D B:HEM500 4.3 40.1 1.0 C2D B:HEM500 4.3 39.5 1.0 C3B B:HEM500 4.3 41.7 1.0 C3A B:HEM500 4.3 44.6 1.0 C2A B:HEM500 4.3 43.3 1.0 C2B B:HEM500 4.3 42.2 1.0 N11 B:OIO1 4.5 59.7 1.0 N B:ALA438 4.7 40.4 1.0 C B:CYS437 4.8 40.4 1.0

P.R.Porubsky, K.P.Battaile, E.E.Scott. Human Cytochrome P450 2E1 Structures with Fatty Acid Analogs Reveal A Previously Unobserved Binding Mode. J.Biol.Chem. V. 285 22282 2010.
ISSN: ISSN 0021-9258
PubMed: 20463018
DOI: 10.1074/JBC.M110.109017