Iron 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:

Magnesium

(Mg)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Myristic Acid, PDB code: 8rnk:
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 Myristic Acid


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 Myristic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe305 b:18.7 occ:1.00 FE A:HEM305 0.0 18.7 1.0 ND A:HEM305 1.9 18.4 1.0 NA A:HEM305 2.0 17.5 1.0 NC A:HEM305 2.1 19.2 1.0 NB A:HEM305 2.1 18.9 1.0 SG A:CYS17 2.3 18.2 1.0 O1 A:MYR304 2.5 22.6 0.5 C4D A:HEM305 3.0 18.3 1.0 C1D A:HEM305 3.0 18.3 1.0 C1A A:HEM305 3.0 18.6 1.0 C4A A:HEM305 3.0 18.3 1.0 C4C A:HEM305 3.1 19.3 1.0 C4B A:HEM305 3.1 19.0 1.0 C1B A:HEM305 3.1 18.7 1.0 C1C A:HEM305 3.1 19.7 1.0 CB A:CYS17 3.4 19.9 1.0 CHA A:HEM305 3.4 17.6 1.0 CHD A:HEM305 3.4 18.5 1.0 CHB A:HEM305 3.4 18.6 1.0 CHC A:HEM305 3.4 19.2 1.0 C1 A:MYR304 3.6 27.7 0.5 C2A A:HEM305 4.2 19.0 1.0 O2 A:MYR304 4.2 26.8 0.5 C3D A:HEM305 4.2 19.1 1.0 C3A A:HEM305 4.2 18.2 1.0 CA A:CYS17 4.3 18.0 1.0 C3C A:HEM305 4.3 21.4 1.0 C2D A:HEM305 4.3 19.2 1.0 C2C A:HEM305 4.3 19.5 1.0 C3B A:HEM305 4.3 21.1 1.0 C2B A:HEM305 4.3 19.6 1.0 C2 A:MYR304 4.6 31.5 0.5 OE2 A:GLU157 4.9 24.6 1.0 N A:GLY19 4.9 17.9 1.0 CG A:GLU157 4.9 19.7 1.0 C A:CYS17 5.0 17.6 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe304 b:21.6 occ:1.00 FE B:HEM304 0.0 21.6 1.0 ND B:HEM304 1.9 20.9 1.0 NA B:HEM304 2.0 19.6 1.0 NC B:HEM304 2.1 20.1 1.0 NB B:HEM304 2.1 21.9 1.0 SG B:CYS17 2.3 21.5 1.0 O2 B:MYR303 2.4 21.3 0.5 C4D B:HEM304 2.9 20.7 1.0 C1D B:HEM304 2.9 19.6 1.0 C1A B:HEM304 3.0 19.8 1.0 C4C B:HEM304 3.0 20.0 1.0 C4A B:HEM304 3.1 18.0 1.0 C1B B:HEM304 3.1 19.4 1.0 C4B B:HEM304 3.1 21.3 1.0 C1C B:HEM304 3.1 20.3 1.0 CHA B:HEM304 3.4 20.2 1.0 CHD B:HEM304 3.4 19.9 1.0 CB B:CYS17 3.4 22.4 1.0 CHB B:HEM304 3.4 20.3 1.0 CHC B:HEM304 3.5 21.2 1.0 C1 B:MYR303 3.5 28.1 0.5 O1 B:MYR303 4.0 27.9 0.5 C3D B:HEM304 4.2 20.1 1.0 C2D B:HEM304 4.2 20.0 1.0 C2A B:HEM304 4.2 19.6 1.0 C3A B:HEM304 4.2 20.0 1.0 C3C B:HEM304 4.3 19.5 1.0 CA B:CYS17 4.3 20.9 1.0 C2C B:HEM304 4.3 20.2 1.0 C2B B:HEM304 4.3 20.9 1.0 C3B B:HEM304 4.4 22.6 1.0 C2 B:MYR303 4.7 29.5 0.5 OE2 B:GLU157 4.9 26.4 1.0 N B:GLY19 4.9 22.3 1.0 CG B:GLU157 5.0 22.2 1.0 C B:CYS17 5.0 23.4 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