Magnesium in PDB 8rnn: Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Prednisone

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

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Prednisone, PDB code: 8rnn 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)	46.68 / 1.58
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.126, 76.126, 186.725, 90, 90, 90
R / Rfree (%)	18.2 / 21.8

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Prednisone 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 Prednisone (pdb code 8rnn). 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 Prednisone, PDB code: 8rnn:
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 Prednisone


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 Prednisone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg309 b:17.8 occ:1.00 OE2 A:GLU85 2.1 16.2 1.0 O A:HOH462 2.1 16.0 1.0 O A:HIS86 2.1 15.1 1.0 O2A A:HEM304 2.1 15.5 1.0 O A:HOH547 2.2 16.8 1.0 OG A:SER89 2.2 16.2 1.0 CD A:GLU85 3.1 17.1 1.0 CGA A:HEM304 3.1 16.3 1.0 C A:HIS86 3.3 16.2 1.0 CB A:SER89 3.4 16.0 1.0 O1A A:HEM304 3.5 17.1 1.0 N A:HIS86 3.6 15.7 1.0 CG A:GLU85 3.6 17.1 1.0 CA A:HIS86 4.0 16.1 1.0 O A:HOH448 4.1 19.1 1.0 O A:HOH510 4.1 16.6 1.0 OE1 A:GLU85 4.2 18.4 1.0 ND1 A:HIS86 4.2 16.5 1.0 N A:ASP87 4.3 17.0 1.0 O A:HOH409 4.4 18.9 1.0 CA A:SER89 4.5 16.4 1.0 CBA A:HEM304 4.5 15.9 1.0 C A:GLU85 4.5 16.1 1.0 N A:SER89 4.5 15.7 1.0 CE1 A:HIS86 4.6 16.5 1.0 O A:GLU93 4.6 18.4 1.0 O A:ASN100 4.6 17.9 1.0 CG A:HIS86 4.6 16.3 1.0 CB A:ARG92 4.6 17.1 1.0 CA A:ASP87 4.6 17.0 1.0 CA A:GLU85 4.7 16.0 1.0 CB A:GLU85 4.8 16.3 1.0 CB A:ASN100 4.8 17.8 1.0 C A:ASP87 4.9 16.1 1.0 CB A:HIS86 4.9 16.5 1.0

Magnesium binding site 2 out of 2 in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Prednisone


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 Prednisone within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg311 b:22.8 occ:1.00 O B:HOH460 2.1 21.1 1.0 O1D B:HEM305 2.1 18.8 1.0 OE2 B:GLU85 2.1 22.2 1.0 O B:HIS86 2.1 20.1 1.0 O B:HOH514 2.1 21.8 1.0 OG B:SER89 2.1 20.6 1.0 CGD B:HEM305 3.1 20.8 1.0 CD B:GLU85 3.2 21.4 1.0 C B:HIS86 3.3 20.1 1.0 O2D B:HEM305 3.3 21.2 1.0 CB B:SER89 3.4 20.0 1.0 N B:HIS86 3.6 20.1 1.0 CG B:GLU85 3.7 20.5 1.0 CA B:HIS86 4.0 19.8 1.0 O B:HOH431 4.1 23.4 1.0 O B:HOH477 4.2 24.2 1.0 OE1 B:GLU85 4.2 23.7 1.0 ND1 B:HIS86 4.2 20.3 1.0 N B:ASP87 4.3 20.8 1.0 O B:HOH416 4.4 24.5 1.0 CBD B:HEM305 4.4 19.1 1.0 CA B:SER89 4.4 19.4 1.0 N B:SER89 4.5 19.9 1.0 C B:GLU85 4.5 20.7 1.0 CE1 B:HIS86 4.6 19.0 1.0 CG B:HIS86 4.6 20.8 1.0 CB B:ARG92 4.6 21.5 1.0 O B:GLU93 4.6 24.7 1.0 O B:ASN100 4.6 22.2 1.0 CA B:ASP87 4.6 21.2 1.0 CA B:GLU85 4.8 20.3 1.0 CB B:GLU85 4.8 19.5 1.0 C B:ASP87 4.8 21.1 1.0 CB B:ASN100 4.8 23.5 1.0 CB B:HIS86 4.9 20.0 1.0 CAD B:HEM305 5.0 18.6 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