Iron 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:

Magnesium

(Mg)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with R-Limonene, PDB code: 8rnp:
Jump to Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:37.9 occ:1.00 FE A:HEM301 0.0 37.9 1.0 ND A:HEM301 1.9 32.3 1.0 NA A:HEM301 2.0 38.5 1.0 NB A:HEM301 2.1 35.5 1.0 NC A:HEM301 2.1 36.2 1.0 SG A:CYS17 2.3 37.4 1.0 O A:HOH494 2.6 65.0 1.0 C1D A:HEM301 2.9 40.1 1.0 C4D A:HEM301 2.9 34.6 1.0 C1A A:HEM301 3.0 36.9 1.0 C4C A:HEM301 3.0 37.4 1.0 C4B A:HEM301 3.0 41.0 1.0 C1B A:HEM301 3.1 40.3 1.0 C4A A:HEM301 3.1 39.8 1.0 C1C A:HEM301 3.1 36.8 1.0 CHD A:HEM301 3.3 39.4 1.0 CHA A:HEM301 3.4 38.9 1.0 CB A:CYS17 3.4 35.4 1.0 CHC A:HEM301 3.5 38.9 1.0 CHB A:HEM301 3.5 41.7 1.0 C2D A:HEM301 4.2 37.8 1.0 C3D A:HEM301 4.2 37.8 1.0 CA A:CYS17 4.2 37.2 1.0 C2A A:HEM301 4.2 37.4 1.0 C3C A:HEM301 4.2 40.0 1.0 C3A A:HEM301 4.3 37.1 1.0 C2B A:HEM301 4.3 40.5 1.0 C2C A:HEM301 4.3 38.2 1.0 C3B A:HEM301 4.3 44.5 1.0 O A:HOH522 4.8 71.2 1.0 OE2 A:GLU157 4.9 39.5 1.0 C A:CYS17 4.9 36.0 1.0 N A:GLY19 5.0 39.5 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe301 b:45.8 occ:1.00 FE B:HEM301 0.0 45.8 1.0 ND B:HEM301 1.9 41.5 1.0 NA B:HEM301 2.0 41.7 1.0 NC B:HEM301 2.0 40.6 1.0 NB B:HEM301 2.1 44.4 1.0 SG B:CYS17 2.4 44.5 1.0 C4D B:HEM301 2.9 42.1 1.0 C1D B:HEM301 2.9 40.5 1.0 C1A B:HEM301 3.0 41.8 1.0 C4C B:HEM301 3.0 40.6 1.0 C1B B:HEM301 3.0 47.2 1.0 C4A B:HEM301 3.1 38.5 1.0 C4B B:HEM301 3.1 47.5 1.0 C1C B:HEM301 3.1 43.8 1.0 CHA B:HEM301 3.3 47.0 1.0 CHD B:HEM301 3.3 42.4 1.0 CB B:CYS17 3.4 38.9 1.0 O B:HOH452 3.4 51.1 1.0 CHB B:HEM301 3.4 42.3 1.0 CHC B:HEM301 3.5 44.1 1.0 C2D B:HEM301 4.1 36.6 1.0 C3D B:HEM301 4.1 42.4 1.0 C2A B:HEM301 4.2 39.5 1.0 C3C B:HEM301 4.2 42.1 1.0 C3A B:HEM301 4.2 40.7 1.0 C2B B:HEM301 4.3 42.8 1.0 C2C B:HEM301 4.3 41.1 1.0 CA B:CYS17 4.3 40.2 1.0 C3B B:HEM301 4.3 44.3 1.0 OE2 B:GLU157 4.8 48.5 1.0 CD2 B:PHE160 5.0 49.1 1.0 CG B:GLU157 5.0 45.8 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