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

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

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Tetradecane, PDB code: 8rnr 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)	46.66 / 1.72
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.122, 76.122, 186.552, 90, 90, 90
R / Rfree (%)	18 / 20.1

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


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 Tetradecane within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg310 b:29.0 occ:1.00 O A:HOH483 2.1 25.6 1.0 OE2 A:GLU85 2.1 25.1 1.0 O A:HIS86 2.2 22.7 1.0 O A:HOH517 2.2 23.7 1.0 O2D A:HEM304 2.2 22.4 1.0 OG A:SER89 2.2 24.8 1.0 CGD A:HEM304 3.1 23.6 1.0 CD A:GLU85 3.2 26.5 1.0 C A:HIS86 3.3 23.9 1.0 O1D A:HEM304 3.4 24.8 1.0 CB A:SER89 3.4 25.4 1.0 N A:HIS86 3.6 23.9 1.0 CG A:GLU85 3.6 23.5 1.0 CA A:HIS86 4.1 24.6 1.0 O A:HOH472 4.1 25.0 1.0 O A:HOH506 4.1 26.1 1.0 OE1 A:GLU85 4.2 27.6 1.0 ND1 A:HIS86 4.3 22.4 1.0 N A:ASP87 4.4 24.3 1.0 CBD A:HEM304 4.5 23.5 1.0 CA A:SER89 4.5 25.3 1.0 O A:HOH426 4.5 28.3 1.0 C A:GLU85 4.6 24.7 1.0 CE1 A:HIS86 4.6 23.9 1.0 N A:SER89 4.6 24.3 1.0 O A:GLU93 4.6 25.1 1.0 O A:ASN100 4.6 25.6 1.0 CB A:ARG92 4.6 24.5 1.0 CG A:HIS86 4.7 23.8 1.0 CA A:ASP87 4.7 25.1 1.0 CA A:GLU85 4.8 23.9 1.0 CB A:GLU85 4.8 23.4 1.0 CB A:ASN100 4.8 26.3 1.0 C A:ASP87 4.9 24.0 1.0 CAD A:HEM304 5.0 22.9 1.0

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


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 Tetradecane within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg308 b:40.2 occ:1.00 O B:HOH450 2.1 31.8 1.0 O B:HIS86 2.1 30.4 1.0 OE2 B:GLU85 2.1 33.5 1.0 O2D B:HEM304 2.2 27.3 1.0 O B:HOH495 2.2 36.6 1.0 OG B:SER89 2.3 29.2 1.0 CGD B:HEM304 3.1 29.1 1.0 CD B:GLU85 3.1 33.1 1.0 C B:HIS86 3.3 29.7 1.0 O1D B:HEM304 3.4 29.7 1.0 CB B:SER89 3.5 30.9 1.0 N B:HIS86 3.5 29.5 1.0 CG B:GLU85 3.6 31.7 1.0 CA B:HIS86 4.0 29.1 1.0 O B:HOH436 4.1 32.3 1.0 OE1 B:GLU85 4.2 34.6 1.0 O B:HOH479 4.2 33.9 1.0 ND1 B:HIS86 4.3 28.2 1.0 N B:ASP87 4.4 30.5 1.0 CBD B:HEM304 4.5 26.5 1.0 C B:GLU85 4.5 29.4 1.0 O B:GLU93 4.6 35.0 1.0 CA B:SER89 4.6 30.3 1.0 CE1 B:HIS86 4.6 25.4 1.0 N B:SER89 4.6 29.2 1.0 O B:ASN100 4.6 34.0 1.0 CG B:HIS86 4.6 29.9 1.0 CB B:ARG92 4.6 32.5 1.0 CA B:ASP87 4.7 31.6 1.0 CA B:GLU85 4.7 30.3 1.0 O B:HOH417 4.8 38.4 1.0 CB B:GLU85 4.8 30.3 1.0 CB B:ASN100 4.8 34.3 1.0 C B:ASP87 4.9 32.2 1.0 CB B:HIS86 5.0 29.3 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