Magnesium in PDB 8rnp: Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with R-Limonene

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

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with R-Limonene, PDB code: 8rnp 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)	47.85 / 1.92
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.01, 75.01, 186.085, 90, 90, 90
R / Rfree (%)	19.9 / 25.6

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


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 R-Limonene within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg309 b:40.3 occ:1.00 OE2 A:GLU85 2.0 35.9 1.0 O1A A:HEM301 2.1 37.9 1.0 OG A:SER89 2.1 37.5 1.0 O A:HOH460 2.1 37.3 1.0 O A:HOH482 2.2 38.5 1.0 O A:HIS86 2.2 38.0 1.0 CD A:GLU85 3.1 36.9 1.0 CGA A:HEM301 3.1 39.2 1.0 CB A:SER89 3.3 36.5 1.0 C A:HIS86 3.3 40.1 1.0 O2A A:HEM301 3.4 35.3 1.0 N A:HIS86 3.5 36.8 1.0 CG A:GLU85 3.6 35.7 1.0 CA A:HIS86 4.1 37.9 1.0 O A:HOH481 4.1 38.6 1.0 O A:HOH452 4.1 35.1 1.0 OE1 A:GLU85 4.2 35.1 1.0 ND1 A:HIS86 4.2 35.0 1.0 CA A:SER89 4.4 36.7 1.0 N A:ASP87 4.4 39.4 1.0 CBA A:HEM301 4.4 39.0 1.0 N A:SER89 4.5 35.7 1.0 O A:HOH411 4.5 35.6 1.0 C A:GLU85 4.5 39.2 1.0 CE1 A:HIS86 4.6 35.6 1.0 O A:ASN100 4.6 38.1 1.0 CG A:HIS86 4.6 40.2 1.0 CB A:ARG92 4.7 39.7 1.0 CA A:ASP87 4.7 35.6 1.0 O A:GLU93 4.7 39.5 1.0 CA A:GLU85 4.7 36.3 1.0 CB A:GLU85 4.8 37.3 1.0 CB A:ASN100 4.8 42.2 1.0 C A:ASP87 4.9 37.8 1.0 CAA A:HEM301 4.9 36.9 1.0 CB A:HIS86 5.0 41.5 1.0

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


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 R-Limonene within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg307 b:47.2 occ:1.00 OE2 B:GLU85 2.0 44.1 1.0 O B:HIS86 2.1 46.3 1.0 O1D B:HEM301 2.1 38.2 1.0 OG B:SER89 2.1 42.3 1.0 O B:HOH463 2.1 46.8 1.0 O B:HOH457 2.2 42.0 1.0 CGD B:HEM301 3.0 42.9 1.0 CD B:GLU85 3.1 43.9 1.0 C B:HIS86 3.2 48.4 1.0 O2D B:HEM301 3.2 43.3 1.0 CB B:SER89 3.4 44.2 1.0 N B:HIS86 3.4 46.2 1.0 CG B:GLU85 3.6 46.0 1.0 O B:HOH433 3.7 44.0 1.0 CA B:HIS86 3.9 44.1 1.0 ND1 B:HIS86 4.1 35.3 1.0 OE1 B:GLU85 4.1 41.3 1.0 O B:HOH442 4.2 45.5 1.0 N B:ASP87 4.3 46.6 1.0 CA B:SER89 4.4 43.8 1.0 CBD B:HEM301 4.4 45.4 1.0 N B:SER89 4.4 43.1 1.0 CE1 B:HIS86 4.4 34.1 1.0 CG B:HIS86 4.4 38.1 1.0 C B:GLU85 4.4 46.3 1.0 O B:HOH428 4.5 47.7 1.0 O B:ASN100 4.7 51.7 1.0 CA B:ASP87 4.7 46.0 1.0 CA B:GLU85 4.7 44.4 1.0 CB B:GLU85 4.7 45.5 1.0 O B:GLU93 4.8 49.5 1.0 CB B:HIS86 4.8 41.8 1.0 CB B:ASN100 4.8 48.0 1.0 CB B:ARG92 4.8 50.7 1.0 C B:ASP87 4.8 44.5 1.0 NE2 B:HIS86 4.9 38.1 1.0 CD2 B:HIS86 4.9 37.7 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