Iron 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:

Magnesium

(Mg)

2 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the Unspecific Peroxygenase From Marasmius Wettsteinii (Mweupo-1) in Complex with Lauric Acid, PDB code: 8rnl:
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 Lauric 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 Lauric Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe305 b:16.6 occ:1.00 FE A:HEM305 0.0 16.6 1.0 ND A:HEM305 1.9 17.0 1.0 NA A:HEM305 2.0 15.2 1.0 NB A:HEM305 2.1 18.0 1.0 NC A:HEM305 2.1 15.7 1.0 SG A:CYS17 2.3 17.0 1.0 O1 A:DAO304 2.3 26.5 1.0 C1D A:HEM305 3.0 15.4 1.0 C4D A:HEM305 3.0 15.5 1.0 C1A A:HEM305 3.0 16.3 1.0 C4C A:HEM305 3.0 15.8 1.0 C4A A:HEM305 3.0 15.6 1.0 C4B A:HEM305 3.1 17.2 1.0 C1B A:HEM305 3.1 16.0 1.0 C1C A:HEM305 3.1 17.4 1.0 CB A:CYS17 3.3 16.9 1.0 CHA A:HEM305 3.4 15.0 1.0 CHD A:HEM305 3.4 16.2 1.0 CHC A:HEM305 3.4 17.7 1.0 CHB A:HEM305 3.4 16.2 1.0 C1 A:DAO304 3.5 40.2 1.0 O2 A:DAO304 4.0 32.2 1.0 C2A A:HEM305 4.2 15.6 1.0 C3C A:HEM305 4.2 17.4 1.0 C3A A:HEM305 4.2 16.3 1.0 CA A:CYS17 4.2 15.5 1.0 C2C A:HEM305 4.3 17.4 1.0 C3D A:HEM305 4.3 16.2 1.0 C2D A:HEM305 4.3 16.0 1.0 C2B A:HEM305 4.3 18.1 1.0 C3B A:HEM305 4.3 18.8 1.0 C2 A:DAO304 4.7 44.4 1.0 C A:CYS17 4.9 15.7 1.0 OE2 A:GLU157 4.9 22.6 1.0 N A:GLY19 4.9 16.7 1.0 CD2 A:PHE160 4.9 24.2 1.0 CG A:GLU157 5.0 17.9 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe303 b:19.5 occ:1.00 FE B:HEM303 0.0 19.5 1.0 ND B:HEM303 1.9 21.0 1.0 NA B:HEM303 2.0 18.4 1.0 NC B:HEM303 2.1 18.8 1.0 NB B:HEM303 2.1 20.9 1.0 SG B:CYS17 2.3 20.4 1.0 O1 B:DAO304 2.4 31.6 1.0 C1D B:HEM303 2.9 18.4 1.0 C4D B:HEM303 3.0 18.6 1.0 C1A B:HEM303 3.0 18.9 1.0 C4A B:HEM303 3.0 18.0 1.0 C4C B:HEM303 3.0 18.9 1.0 C1B B:HEM303 3.1 18.1 1.0 C4B B:HEM303 3.1 20.3 1.0 C1C B:HEM303 3.1 19.4 1.0 CB B:CYS17 3.4 22.4 1.0 CHD B:HEM303 3.4 18.7 1.0 CHA B:HEM303 3.4 19.0 1.0 CHB B:HEM303 3.4 18.8 1.0 CHC B:HEM303 3.5 19.9 1.0 C1 B:DAO304 3.6 45.3 1.0 O2 B:DAO304 4.1 39.5 1.0 C2A B:HEM303 4.2 19.1 1.0 C3A B:HEM303 4.2 19.3 1.0 C3D B:HEM303 4.2 19.1 1.0 C2D B:HEM303 4.2 19.2 1.0 C3C B:HEM303 4.2 19.3 1.0 C2C B:HEM303 4.3 19.0 1.0 CA B:CYS17 4.3 20.6 1.0 C2B B:HEM303 4.3 19.8 1.0 C3B B:HEM303 4.3 20.8 1.0 C2 B:DAO304 4.8 49.7 1.0 OE2 B:GLU157 4.8 26.3 1.0 N B:GLY19 4.9 19.6 1.0 C B:CYS17 4.9 21.2 1.0 CG B:GLU157 5.0 20.5 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