Iron in PDB 8rtv: Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole

The structure of Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole, PDB code: 8rtv was solved by K.Bikbaev, S.Hoelzel, V.Urlacher, I.Span, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.98 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.334, 97.176, 135.688, 90, 90, 90
R / Rfree (%)	21.8 / 27.1

The binding sites of Iron atom in the Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole (pdb code 8rtv). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole, PDB code: 8rtv:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:23.3 occ:1.00 FE A:HEM401 0.0 23.3 1.0 HNAJ A:231402 1.1 24.8 1.0 ND A:HEM401 1.9 23.7 1.0 NA A:HEM401 2.0 18.8 1.0 NAJ A:231402 2.0 25.1 1.0 NC A:HEM401 2.1 22.3 1.0 NB A:HEM401 2.1 20.4 1.0 SG A:CYS345 2.3 27.1 1.0 HG A:CYS345 2.6 27.1 0.0 C1D A:HEM401 2.9 24.7 1.0 C4D A:HEM401 2.9 23.4 1.0 C1A A:HEM401 3.0 22.2 1.0 C4B A:HEM401 3.0 21.1 1.0 C4A A:HEM401 3.0 23.4 1.0 CAI A:231402 3.0 23.2 1.0 C4C A:HEM401 3.0 22.6 1.0 CAK A:231402 3.0 26.1 1.0 C1B A:HEM401 3.1 23.0 1.0 C1C A:HEM401 3.1 21.1 1.0 HAI A:231402 3.2 24.0 1.0 HAK A:231402 3.2 26.1 1.0 HB2 A:CYS345 3.3 25.4 1.0 CHD A:HEM401 3.4 24.9 1.0 CHA A:HEM401 3.4 20.6 1.0 CB A:CYS345 3.4 25.2 1.0 CHC A:HEM401 3.4 21.0 1.0 CHB A:HEM401 3.4 23.3 1.0 HA A:CYS345 3.6 24.7 1.0 H A:GLY347 3.9 25.1 1.0 CA A:CYS345 4.1 24.9 1.0 C2D A:HEM401 4.2 25.5 1.0 CAG A:231402 4.2 27.6 1.0 NAH A:231402 4.2 24.6 1.0 C2A A:HEM401 4.2 25.0 1.0 C3D A:HEM401 4.2 23.1 1.0 HB3 A:CYS345 4.2 25.4 1.0 C3A A:HEM401 4.2 22.7 1.0 C2C A:HEM401 4.2 25.9 1.0 C3C A:HEM401 4.2 25.6 1.0 C3B A:HEM401 4.3 22.0 1.0 C2B A:HEM401 4.3 19.8 1.0 HHD A:HEM401 4.3 24.4 1.0 HHA A:HEM401 4.4 21.7 1.0 HD1 A:PHE338 4.4 25.5 1.0 HHC A:HEM401 4.4 21.2 1.0 HHB A:HEM401 4.4 23.1 1.0 H A:LEU346 4.5 24.5 1.0 HA3 A:GLY234 4.6 31.1 1.0 N A:GLY347 4.8 24.1 1.0 HA2 A:GLY234 4.8 31.1 1.0 HA3 A:GLY347 4.8 25.2 1.0 C A:CYS345 4.8 22.3 1.0 N A:LEU346 4.9 24.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of CYP154E1 From Thermobifida Fusca Yx in Complex with 4-Phenylimidazole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe401 b:24.4 occ:1.00 FE B:HEM401 0.0 24.4 1.0 HNAJ B:231402 1.3 30.9 1.0 ND B:HEM401 1.9 22.0 1.0 NA B:HEM401 2.0 22.6 1.0 NB B:HEM401 2.1 23.3 1.0 NC B:HEM401 2.1 22.3 1.0 NAJ B:231402 2.2 31.0 1.0 SG B:CYS345 2.3 27.0 1.0 HG B:CYS345 2.7 26.9 0.0 C4D B:HEM401 2.9 24.2 1.0 C1D B:HEM401 2.9 22.7 1.0 C1A B:HEM401 3.0 21.3 1.0 C4C B:HEM401 3.0 22.6 1.0 C4A B:HEM401 3.0 22.0 1.0 C4B B:HEM401 3.0 23.2 1.0 C1B B:HEM401 3.0 23.1 1.0 C1C B:HEM401 3.1 21.6 1.0 CAK B:231402 3.1 31.0 1.0 CAI B:231402 3.2 31.7 1.0 HAK B:231402 3.3 31.2 1.0 CHA B:HEM401 3.3 23.2 1.0 CHD B:HEM401 3.3 25.4 1.0 HAI B:231402 3.4 31.6 1.0 CHB B:HEM401 3.4 22.3 1.0 HB2 B:CYS345 3.4 24.9 1.0 CHC B:HEM401 3.5 23.1 1.0 CB B:CYS345 3.5 25.0 1.0 HA B:CYS345 3.6 23.4 1.0 H B:GLY347 3.9 23.2 1.0 CA B:CYS345 4.1 23.0 1.0 C2D B:HEM401 4.2 22.9 1.0 C3D B:HEM401 4.2 22.5 1.0 C2A B:HEM401 4.2 24.5 1.0 C3A B:HEM401 4.2 23.2 1.0 C3C B:HEM401 4.3 23.3 1.0 CAG B:231402 4.3 32.5 1.0 HB3 B:CYS345 4.3 24.8 1.0 C3B B:HEM401 4.3 23.8 1.0 C2B B:HEM401 4.3 22.7 1.0 NAH B:231402 4.3 32.7 1.0 HHA B:HEM401 4.3 23.0 1.0 C2C B:HEM401 4.3 20.8 1.0 HD1 B:PHE338 4.3 23.6 1.0 HHD B:HEM401 4.3 24.0 1.0 HHB B:HEM401 4.4 22.5 1.0 HA3 B:GLY234 4.4 33.7 1.0 HHC B:HEM401 4.4 22.8 1.0 H B:LEU346 4.5 24.1 1.0 N B:GLY347 4.7 22.7 1.0 HA3 B:GLY347 4.7 22.7 1.0 HA2 B:GLY234 4.8 33.7 1.0 C B:CYS345 4.8 21.6 1.0 N B:LEU346 4.8 24.4 1.0

K.Bikbaev, S.Hoelzel, V.Urlacher, I.Span. Structural Determination of the CYP154E1 Cytochrome P450 From Thermobifida Fusca Yx To Be Published.