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

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

The structure of Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Dodecane, PDB code: 8rnq 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)	46.72 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.283, 76.283, 186.687, 90, 90, 90
R / Rfree (%)	17.4 / 22

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


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 Dodecane within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg312 b:29.9 occ:1.00 OG A:SER89 2.1 26.7 1.0 OE2 A:GLU85 2.1 26.6 1.0 O A:HOH489 2.1 25.9 1.0 O A:HOH480 2.1 27.5 1.0 O1A A:HEM304 2.2 26.0 1.0 O A:HIS86 2.2 25.2 1.0 CGA A:HEM304 3.1 28.4 1.0 CD A:GLU85 3.2 27.7 1.0 CB A:SER89 3.3 28.2 1.0 O2A A:HEM304 3.3 26.9 1.0 C A:HIS86 3.4 28.0 1.0 N A:HIS86 3.6 27.4 1.0 CG A:GLU85 3.7 25.4 1.0 CA A:HIS86 4.1 29.4 1.0 O A:HOH515 4.1 27.3 1.0 O A:HOH505 4.1 29.1 1.0 OE1 A:GLU85 4.2 28.8 1.0 ND1 A:HIS86 4.3 23.6 1.0 O A:HOH443 4.3 27.9 1.0 CA A:SER89 4.4 28.1 1.0 N A:ASP87 4.4 27.6 1.0 N A:SER89 4.5 27.1 1.0 CBA A:HEM304 4.5 26.5 1.0 CE1 A:HIS86 4.5 25.1 1.0 O A:ASN100 4.5 30.7 1.0 C A:GLU85 4.5 27.4 1.0 CB A:ARG92 4.6 28.2 1.0 O A:GLU93 4.7 28.4 1.0 CG A:HIS86 4.7 25.9 1.0 CA A:ASP87 4.7 28.6 1.0 CA A:GLU85 4.8 26.6 1.0 CB A:GLU85 4.8 26.5 1.0 CB A:ASN100 4.8 28.5 1.0 C A:ASP87 4.9 28.0 1.0

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


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 Dodecane within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg307 b:37.0 occ:1.00 OE2 B:GLU85 2.0 37.4 1.0 O B:HOH437 2.1 33.8 1.0 O B:HIS86 2.1 32.8 1.0 O B:HOH482 2.1 37.4 1.0 O1D B:HEM303 2.2 29.8 1.0 OG B:SER89 2.3 31.6 1.0 CD B:GLU85 3.1 36.5 1.0 CGD B:HEM303 3.2 33.4 1.0 C B:HIS86 3.3 35.5 1.0 O2D B:HEM303 3.4 32.2 1.0 CB B:SER89 3.4 34.6 1.0 N B:HIS86 3.5 33.5 1.0 CG B:GLU85 3.6 36.8 1.0 O B:HOH472 4.0 36.7 1.0 CA B:HIS86 4.0 33.1 1.0 OE1 B:GLU85 4.1 39.1 1.0 O B:HOH465 4.3 37.4 1.0 ND1 B:HIS86 4.3 30.8 1.0 N B:ASP87 4.3 34.6 1.0 O B:HOH417 4.4 40.3 1.0 CBD B:HEM303 4.5 30.0 1.0 C B:GLU85 4.5 31.9 1.0 CA B:SER89 4.5 32.2 1.0 O B:ASN100 4.5 36.2 1.0 N B:SER89 4.5 31.1 1.0 O B:GLU93 4.6 39.3 1.0 CE1 B:HIS86 4.6 31.5 1.0 CG B:HIS86 4.6 30.7 1.0 CA B:ASP87 4.7 36.6 1.0 CB B:ARG92 4.7 39.3 1.0 CB B:ASN100 4.7 38.0 1.0 CA B:GLU85 4.7 33.6 1.0 CB B:GLU85 4.8 35.6 1.0 C B:ASP87 4.9 37.8 1.0 CB B:HIS86 5.0 31.5 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