Iron in PDB 5l94: The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone

The structure of The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone, PDB code: 5l94 was solved by I.K.Jozwik, A.M.W.H.Thunnissen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.59 / 2.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.359, 134.922, 61.870, 90.00, 113.83, 90.00
R / Rfree (%)	21.9 / 26.3

The binding sites of Iron atom in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone (pdb code 5l94). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone, PDB code: 5l94:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:28.3 occ:1.00 FE A:HEM501 0.0 28.3 1.0 NC A:HEM501 2.0 24.9 1.0 NB A:HEM501 2.0 23.6 1.0 NA A:HEM501 2.0 23.7 1.0 ND A:HEM501 2.1 25.5 1.0 SG A:CYS352 2.4 23.5 1.0 O3 A:TES502 2.4 26.4 1.0 C4C A:HEM501 3.0 25.1 1.0 C1B A:HEM501 3.0 23.4 1.0 C4A A:HEM501 3.0 25.3 1.0 C4B A:HEM501 3.0 24.0 1.0 C1D A:HEM501 3.0 25.3 1.0 C1C A:HEM501 3.0 25.1 1.0 C1A A:HEM501 3.1 24.8 1.0 C4D A:HEM501 3.1 26.1 1.0 CHD A:HEM501 3.3 23.5 1.0 CHB A:HEM501 3.4 24.4 1.0 CHC A:HEM501 3.4 25.0 1.0 C3 A:TES502 3.5 27.4 1.0 CB A:CYS352 3.5 24.2 1.0 CHA A:HEM501 3.5 24.7 1.0 C2 A:TES502 4.1 28.2 1.0 CA A:CYS352 4.2 26.5 1.0 C3C A:HEM501 4.2 26.3 1.0 C3B A:HEM501 4.2 23.5 1.0 C2B A:HEM501 4.2 24.7 1.0 C2C A:HEM501 4.3 25.6 1.0 C3A A:HEM501 4.3 24.9 1.0 C2D A:HEM501 4.3 26.2 1.0 C2A A:HEM501 4.3 23.2 1.0 C3D A:HEM501 4.3 26.7 1.0 C4 A:TES502 4.8 27.6 1.0 N A:GLY354 4.8 25.7 1.0 N A:LEU353 4.8 26.4 1.0 C A:CYS352 4.9 27.4 1.0

Iron binding site 2 out of 2 in the The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 2.25 A Crystal Structure of CYP109E1 From Bacillus Megaterium in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:23.7 occ:1.00 FE B:HEM501 0.0 23.7 1.0 ND B:HEM501 2.0 24.3 1.0 NC B:HEM501 2.0 25.9 1.0 NB B:HEM501 2.1 22.7 1.0 NA B:HEM501 2.2 23.4 1.0 SG B:CYS352 2.3 22.3 1.0 C1D B:HEM501 3.0 26.1 1.0 C4C B:HEM501 3.0 26.1 1.0 C4D B:HEM501 3.0 25.3 1.0 C4B B:HEM501 3.1 24.8 1.0 C1C B:HEM501 3.1 24.8 1.0 C1A B:HEM501 3.2 23.6 1.0 C1B B:HEM501 3.2 24.2 1.0 C4A B:HEM501 3.2 23.1 1.0 CHD B:HEM501 3.3 25.0 1.0 CB B:CYS352 3.4 23.7 1.0 CHC B:HEM501 3.5 25.2 1.0 CHA B:HEM501 3.5 24.2 1.0 CHB B:HEM501 3.5 23.9 1.0 O B:HOH687 3.6 26.7 1.0 CA B:CYS352 4.0 24.1 1.0 O B:ALA242 4.1 26.2 1.0 C2D B:HEM501 4.2 26.8 1.0 C3C B:HEM501 4.2 26.7 1.0 C3D B:HEM501 4.2 26.1 1.0 C2C B:HEM501 4.3 26.2 1.0 C3B B:HEM501 4.3 24.2 1.0 C2B B:HEM501 4.4 23.5 1.0 C3A B:HEM501 4.4 24.4 1.0 C2A B:HEM501 4.4 23.4 1.0 CB B:ALA242 4.6 26.0 1.0 N B:GLY354 4.6 23.7 1.0 C B:CYS352 4.8 24.2 1.0 C B:ALA242 4.8 28.0 1.0 N B:LEU353 4.8 24.7 1.0 CD1 B:PHE345 5.0 23.4 1.0

I.K.Jozwik, F.M.Kiss, A.Abdulmughni, E.Brill, J.Zapp, J.Pleiss, R.Bernhardt, A.W.Thunnissen. Structural Basis of Steroid Binding and Oxidation By the Cytochrome P450 CYP109E1 From Bacillus Megaterium. Febs J. V. 283 4128 2016.
ISSN: ISSN 1742-464X
PubMed: 27686671
DOI: 10.1111/FEBS.13911