Magnesium 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:

Iron

(Fe)

2 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Testosterone, PDB code: 8rnm:
Jump to Magnesium binding site number: 1; 2;

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg311 b:23.5 occ:1.00 OE2 A:GLU85 2.1 21.9 1.0 O2A A:HEM304 2.1 19.1 1.0 OG A:SER89 2.1 21.0 1.0 O A:HOH499 2.1 22.7 1.0 O A:HOH484 2.2 23.1 1.0 O A:HIS86 2.2 22.1 1.0 CGA A:HEM304 3.1 20.6 1.0 CD A:GLU85 3.1 22.1 1.0 CB A:SER89 3.3 22.9 1.0 O1A A:HEM304 3.3 21.1 1.0 C A:HIS86 3.4 21.2 1.0 N A:HIS86 3.6 21.0 1.0 CG A:GLU85 3.6 20.3 1.0 O A:HOH508 4.0 21.1 1.0 CA A:HIS86 4.1 20.8 1.0 O A:HOH507 4.1 21.9 1.0 OE1 A:GLU85 4.2 20.4 1.0 ND1 A:HIS86 4.2 19.2 1.0 O A:HOH419 4.4 22.6 1.0 CA A:SER89 4.4 23.8 1.0 N A:ASP87 4.4 21.3 1.0 CBA A:HEM304 4.4 21.4 1.0 N A:SER89 4.5 22.2 1.0 CE1 A:HIS86 4.5 20.8 1.0 O A:ASN100 4.5 26.6 1.0 C A:GLU85 4.5 21.4 1.0 CB A:ARG92 4.6 21.0 1.0 CG A:HIS86 4.6 20.5 1.0 O A:GLU93 4.7 22.7 1.0 CA A:ASP87 4.7 21.2 1.0 CA A:GLU85 4.7 21.5 1.0 CB A:GLU85 4.8 20.8 1.0 CB A:ASN100 4.8 21.9 1.0 C A:ASP87 4.9 21.6 1.0 CAA A:HEM304 5.0 21.4 1.0

Magnesium 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 Magnesium with other atoms in the Mg 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:Mg305 b:30.8 occ:1.00 OE2 B:GLU85 2.0 27.1 1.0 O B:HIS86 2.1 24.4 1.0 O B:HOH430 2.2 23.9 1.0 O B:HOH485 2.2 29.0 1.0 O2D B:HEM302 2.2 24.1 1.0 OG B:SER89 2.2 28.9 1.0 CD B:GLU85 3.1 28.0 1.0 CGD B:HEM302 3.2 27.4 1.0 C B:HIS86 3.3 26.8 1.0 CB B:SER89 3.4 30.6 1.0 O1D B:HEM302 3.5 27.4 1.0 N B:HIS86 3.6 26.6 1.0 CG B:GLU85 3.6 28.0 1.0 CA B:HIS86 4.1 26.5 1.0 O B:HOH448 4.1 30.0 1.0 OE1 B:GLU85 4.1 27.0 1.0 O B:HOH478 4.2 28.6 1.0 ND1 B:HIS86 4.3 24.5 1.0 N B:ASP87 4.3 27.6 1.0 O B:HOH427 4.4 28.5 1.0 CA B:SER89 4.5 29.4 1.0 N B:SER89 4.5 29.4 1.0 O B:ASN100 4.5 30.4 1.0 C B:GLU85 4.5 26.2 1.0 CBD B:HEM302 4.5 27.4 1.0 O B:GLU93 4.6 32.7 1.0 CB B:ARG92 4.6 31.6 1.0 CE1 B:HIS86 4.6 26.2 1.0 CG B:HIS86 4.6 25.9 1.0 CA B:ASP87 4.7 30.0 1.0 CB B:ASN100 4.7 30.1 1.0 CA B:GLU85 4.8 27.1 1.0 CB B:GLU85 4.8 27.9 1.0 C B:ASP87 4.9 29.6 1.0 CB B:HIS86 5.0 26.1 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