Magnesium in PDB 8rnk: Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Myristic Acid

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

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Myristic Acid, PDB code: 8rnk 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)	47.97 / 1.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.5, 75.5, 186.049, 90, 90, 90
R / Rfree (%)	17 / 19.3

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


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 Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg311 b:18.6 occ:1.00 OE2 A:GLU85 2.0 18.6 1.0 O A:HOH483 2.1 17.2 1.0 O A:HOH520 2.1 18.8 1.0 O A:HIS86 2.1 17.0 1.0 OG A:SER89 2.1 17.9 1.0 O1A A:HEM305 2.1 17.8 1.0 CD A:GLU85 3.1 19.8 1.0 CGA A:HEM305 3.2 19.3 1.0 C A:HIS86 3.3 17.9 1.0 CB A:SER89 3.4 19.0 1.0 O2A A:HEM305 3.4 19.2 1.0 N A:HIS86 3.5 16.6 1.0 CG A:GLU85 3.6 19.2 1.0 CA A:HIS86 4.0 18.7 1.0 O A:HOH469 4.0 20.3 1.0 OE1 A:GLU85 4.2 19.4 1.0 O A:HOH472 4.2 18.1 1.0 ND1 A:HIS86 4.3 18.7 1.0 N A:ASP87 4.3 18.4 1.0 O A:HOH422 4.4 19.6 1.0 CA A:SER89 4.4 17.9 1.0 N A:SER89 4.5 17.6 1.0 CBA A:HEM305 4.5 18.2 1.0 C A:GLU85 4.5 18.8 1.0 CE1 A:HIS86 4.6 19.1 1.0 O A:ASN100 4.6 19.0 1.0 CA A:ASP87 4.6 17.9 1.0 CB A:ARG92 4.6 18.7 1.0 CG A:HIS86 4.6 19.0 1.0 O A:GLU93 4.6 20.3 1.0 CA A:GLU85 4.7 18.5 1.0 CB A:GLU85 4.8 19.6 1.0 CB A:ASN100 4.8 19.6 1.0 C A:ASP87 4.8 18.0 1.0 CB A:HIS86 4.9 19.2 1.0

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


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 Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg307 b:23.5 occ:1.00 OE2 B:GLU85 2.0 22.9 1.0 O2D B:HEM304 2.1 20.5 1.0 O B:HIS86 2.1 22.7 1.0 O B:HOH504 2.1 23.2 1.0 O B:HOH436 2.2 23.0 1.0 OG B:SER89 2.2 23.1 1.0 CD B:GLU85 3.1 21.7 1.0 CGD B:HEM304 3.1 22.2 1.0 C B:HIS86 3.3 22.4 1.0 O1D B:HEM304 3.4 23.1 1.0 CB B:SER89 3.4 23.2 1.0 N B:HIS86 3.5 23.1 1.0 CG B:GLU85 3.5 22.3 1.0 O B:HOH462 4.0 26.1 1.0 CA B:HIS86 4.0 22.0 1.0 O B:HOH505 4.1 26.5 1.0 OE1 B:GLU85 4.2 24.5 1.0 ND1 B:HIS86 4.3 21.9 1.0 N B:ASP87 4.3 21.1 1.0 CBD B:HEM304 4.4 20.1 1.0 O B:HOH434 4.4 24.3 1.0 CA B:SER89 4.4 22.2 1.0 N B:SER89 4.5 21.2 1.0 C B:GLU85 4.5 23.7 1.0 O B:ASN100 4.5 24.3 1.0 CE1 B:HIS86 4.6 20.8 1.0 O B:GLU93 4.6 26.6 1.0 CB B:ARG92 4.6 24.4 1.0 CG B:HIS86 4.6 21.6 1.0 CA B:ASP87 4.7 22.0 1.0 CA B:GLU85 4.7 23.1 1.0 CB B:GLU85 4.7 22.3 1.0 CB B:ASN100 4.8 25.0 1.0 C B:ASP87 4.9 22.1 1.0 CB B:HIS86 4.9 23.6 1.0 CAD B:HEM304 5.0 20.7 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