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

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

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Lauric Acid, PDB code: 8rnl 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)	47.98 / 1.60
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	75.405, 75.405, 186.254, 90, 90, 90
R / Rfree (%)	17 / 19.7

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Lauric 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 Lauric Acid (pdb code 8rnl). 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 Lauric Acid, PDB code: 8rnl:
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 Lauric 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 Lauric Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg311 b:17.3 occ:1.00 OE2 A:GLU85 2.1 16.8 1.0 O A:HOH496 2.1 16.7 1.0 O1A A:HEM305 2.1 15.5 1.0 O A:HIS86 2.1 15.2 1.0 O A:HOH528 2.1 16.4 1.0 OG A:SER89 2.2 17.1 1.0 CD A:GLU85 3.1 17.8 1.0 CGA A:HEM305 3.1 16.1 1.0 C A:HIS86 3.3 16.2 1.0 O2A A:HEM305 3.4 17.0 1.0 CB A:SER89 3.4 17.1 1.0 N A:HIS86 3.5 15.6 1.0 CG A:GLU85 3.6 16.9 1.0 CA A:HIS86 4.0 16.4 1.0 O A:HOH475 4.1 19.3 1.0 O A:HOH477 4.2 16.1 1.0 OE1 A:GLU85 4.2 18.2 1.0 ND1 A:HIS86 4.2 17.0 1.0 N A:ASP87 4.3 16.8 1.0 O A:HOH419 4.4 19.0 1.0 CA A:SER89 4.4 17.3 1.0 CBA A:HEM305 4.5 15.7 1.0 N A:SER89 4.5 16.2 1.0 C A:GLU85 4.5 17.5 1.0 CE1 A:HIS86 4.6 18.0 1.0 O A:ASN100 4.6 18.2 1.0 CB A:ARG92 4.6 16.9 1.0 CG A:HIS86 4.6 16.9 1.0 CA A:ASP87 4.6 16.9 1.0 O A:GLU93 4.6 18.1 1.0 CA A:GLU85 4.7 16.7 1.0 CB A:GLU85 4.8 17.0 1.0 CB A:ASN100 4.8 16.7 1.0 C A:ASP87 4.9 16.4 1.0 CB A:HIS86 4.9 17.1 1.0

Magnesium binding site 2 out of 2 in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Lauric 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 Lauric Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg309 b:22.3 occ:1.00 OE2 B:GLU85 2.1 21.5 1.0 O2D B:HEM303 2.1 18.6 1.0 O B:HIS86 2.1 20.8 1.0 OG B:SER89 2.1 21.3 1.0 O B:HOH452 2.1 20.9 1.0 O B:HOH484 2.1 20.6 1.0 CGD B:HEM303 3.1 20.0 1.0 CD B:GLU85 3.1 20.5 1.0 C B:HIS86 3.3 20.9 1.0 O1D B:HEM303 3.3 22.3 1.0 CB B:SER89 3.4 21.5 1.0 N B:HIS86 3.5 20.7 1.0 CG B:GLU85 3.6 21.3 1.0 CA B:HIS86 4.0 20.0 1.0 O B:HOH460 4.1 24.6 1.0 O B:HOH511 4.1 24.3 1.0 OE1 B:GLU85 4.2 22.4 1.0 ND1 B:HIS86 4.2 21.0 1.0 N B:ASP87 4.3 20.7 1.0 O B:HOH432 4.4 24.5 1.0 CA B:SER89 4.4 20.8 1.0 CBD B:HEM303 4.4 18.5 1.0 N B:SER89 4.5 19.5 1.0 C B:GLU85 4.5 20.5 1.0 O B:ASN100 4.6 22.4 1.0 CE1 B:HIS86 4.6 19.7 1.0 CB B:ARG92 4.6 23.1 1.0 CG B:HIS86 4.6 20.4 1.0 O B:GLU93 4.6 26.5 1.0 CA B:ASP87 4.7 21.0 1.0 CA B:GLU85 4.7 20.6 1.0 CB B:GLU85 4.8 19.9 1.0 CB B:ASN100 4.8 23.3 1.0 C B:ASP87 4.9 20.7 1.0 CB B:HIS86 4.9 20.9 1.0 CAD B:HEM303 5.0 18.8 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