Iron in PDB 8rnm: Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone

All present enzymatic activity of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone:
1.11.2.1;

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone, PDB code: 8rnm was solved by A.Fernandez-Garcia, J.Sanz-Aparicio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.62 / 1.95
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.999, 75.999, 185.826, 90, 90, 90
R / Rfree (%)	19.4 / 22.7

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Iron atom in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone (pdb code 8rnm). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone, PDB code: 8rnm:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) 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 Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe304 b:22.8 occ:1.00 FE A:HEM304 0.0 22.8 1.0 ND A:HEM304 1.9 22.0 1.0 NA A:HEM304 2.0 22.9 1.0 NB A:HEM304 2.1 21.9 1.0 NC A:HEM304 2.1 23.3 1.0 O A:HOH546 2.3 31.7 1.0 SG A:CYS17 2.3 23.6 1.0 C1D A:HEM304 2.9 24.1 1.0 C4D A:HEM304 2.9 22.4 1.0 C1A A:HEM304 3.0 20.4 1.0 C4C A:HEM304 3.0 22.9 1.0 C4B A:HEM304 3.0 23.4 1.0 C4A A:HEM304 3.0 21.6 1.0 C1B A:HEM304 3.1 24.7 1.0 C1C A:HEM304 3.1 22.2 1.0 CHD A:HEM304 3.3 25.0 1.0 CHA A:HEM304 3.4 21.9 1.0 CB A:CYS17 3.4 23.7 1.0 CHB A:HEM304 3.4 24.0 1.0 CHC A:HEM304 3.4 23.4 1.0 C2D A:HEM304 4.2 23.9 1.0 C2A A:HEM304 4.2 21.9 1.0 C3D A:HEM304 4.2 23.2 1.0 C3C A:HEM304 4.2 24.2 1.0 C3A A:HEM304 4.2 20.8 1.0 O A:HOH433 4.2 44.6 1.0 CA A:CYS17 4.2 22.8 1.0 C2C A:HEM304 4.3 24.3 1.0 C3B A:HEM304 4.3 23.8 1.0 C2B A:HEM304 4.3 23.5 1.0 OE2 A:GLU157 4.8 27.0 1.0 CG A:GLU157 4.9 23.1 1.0 C A:CYS17 4.9 23.1 1.0 N A:GLY19 4.9 25.0 1.0 CD2 A:PHE160 5.0 31.3 1.0

Iron binding site 2 out of 2 in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) 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 Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:27.7 occ:1.00 FE B:HEM302 0.0 27.7 1.0 ND B:HEM302 1.9 25.8 1.0 NA B:HEM302 2.0 28.4 1.0 NC B:HEM302 2.1 24.8 1.0 NB B:HEM302 2.1 26.9 1.0 O B:HOH497 2.3 31.8 1.0 SG B:CYS17 2.4 28.6 1.0 C1D B:HEM302 2.9 25.6 1.0 C4D B:HEM302 2.9 26.6 1.0 C4C B:HEM302 3.0 25.4 1.0 C1A B:HEM302 3.0 26.1 1.0 C4A B:HEM302 3.0 25.6 1.0 C4B B:HEM302 3.1 28.4 1.0 C1B B:HEM302 3.1 27.5 1.0 C1C B:HEM302 3.1 26.6 1.0 CHD B:HEM302 3.3 24.3 1.0 CHA B:HEM302 3.4 28.1 1.0 CB B:CYS17 3.4 28.1 1.0 CHB B:HEM302 3.5 26.0 1.0 CHC B:HEM302 3.5 28.2 1.0 C3D B:HEM302 4.2 27.8 1.0 C2D B:HEM302 4.2 26.1 1.0 C3C B:HEM302 4.2 24.6 1.0 C3A B:HEM302 4.2 27.4 1.0 C2A B:HEM302 4.2 27.0 1.0 O B:HOH414 4.2 42.9 1.0 C2C B:HEM302 4.3 24.7 1.0 C2B B:HEM302 4.3 27.6 1.0 C3B B:HEM302 4.3 29.2 1.0 CA B:CYS17 4.3 29.1 1.0 OE2 B:GLU157 4.7 32.6 1.0 CG B:GLU157 4.9 30.1 1.0 C B:CYS17 5.0 29.1 1.0

I.Sanchez-Moreno, A.Fernandez-Garcia, I.Mateljak, P.Gomez De Santos, M.Hofrichter, H.Kellner, J.Sanz-Aparicio, M.Alcalde. Structural Insights and Reaction Profile of A New Unspecific Peroxygenase From Marasmius Wettsteinii Produced in A Tandem-Yeast Expression System. Acs Chem.Biol. 2024.
ISSN: ESSN 1554-8937
PubMed: 39367827
DOI: 10.1021/ACSCHEMBIO.4C00504