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Iron in PDB 6ekx: Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I)

Enzymatic activity of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I)

All present enzymatic activity of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I):
1.11.2.1;

Protein crystallography data

The structure of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I), PDB code: 6ekx was solved by M.Ramirez-Escudero, J.Sanz-Aparicio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.04 / 1.13
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.086, 57.799, 60.691, 90.00, 109.89, 90.00
R / Rfree (%) 16.6 / 17.5

Other elements in 6ekx:

The structure of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I) also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I) (pdb code 6ekx). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I), PDB code: 6ekx:

Iron binding site 1 out of 1 in 6ekx

Go back to Iron Binding Sites List in 6ekx
Iron binding site 1 out of 1 in the Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe401

b:7.0
occ:1.00
 FE A:HEM401 0.0 7.0 1.0
O A:HOH508 1.6 25.6 1.0
ND A:HEM401 1.9 7.2 1.0
NA A:HEM401 2.0 7.0 1.0
NC A:HEM401 2.1 7.1 1.0
NB A:HEM401 2.1 7.5 1.0
SG A:CYS36 2.7 7.2 1.0
C4D A:HEM401 2.9 7.5 1.0
C1D A:HEM401 2.9 6.8 1.0
C1A A:HEM401 2.9 7.0 1.0
C4C A:HEM401 3.0 7.0 1.0
C4A A:HEM401 3.0 7.3 1.0
C1B A:HEM401 3.1 8.0 1.0
C4B A:HEM401 3.1 8.0 1.0
C1C A:HEM401 3.1 7.0 1.0
CHA A:HEM401 3.3 6.9 1.0
CHD A:HEM401 3.4 7.0 1.0
C6 A:1NP413 3.5 15.9 1.0
CHB A:HEM401 3.5 7.5 1.0
CHC A:HEM401 3.5 7.6 1.0
CB A:CYS36 3.7 7.1 1.0
C3D A:HEM401 4.1 7.2 1.0
C2D A:HEM401 4.1 6.9 1.0
C2A A:HEM401 4.1 7.5 1.0
C7 A:1NP413 4.2 15.8 1.0
C3A A:HEM401 4.2 6.9 1.0
C3C A:HEM401 4.2 7.5 1.0
C5 A:1NP413 4.3 16.1 1.0
C2C A:HEM401 4.3 7.2 1.0
C2B A:HEM401 4.3 7.6 1.0
C3B A:HEM401 4.3 8.0 1.0
CA A:CYS36 4.4 7.0 1.0
CE2 A:PHE199 4.7 8.2 1.0
CD2 A:PHE199 4.7 8.1 1.0
CG A:GLU196 4.8 8.3 0.5

Reference:

M.Ramirez-Escudero, P.Molina-Espeja, P.Gomez De Santos, M.Hofrichter, J.Sanz-Aparicio, M.Alcalde. Structural Insights Into the Substrate Promiscuity of A Laboratory-Evolved Peroxygenase. Acs Chem.Biol. V. 13 3259 2018.
ISSN: ESSN 1554-8937
PubMed: 30376293
DOI: 10.1021/ACSCHEMBIO.8B00500
Page generated: Wed Aug 6 05:40:58 2025

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