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Chlorine 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
Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with 1-Naphthol (I), PDB code: 6ekx:

Chlorine binding site 1 out of 1 in 6ekx

Go back to Chlorine Binding Sites List in 6ekx
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl403

b:25.1
occ:0.80
 O A:HOH744 2.8 14.6 1.0
N A:ASN71 2.9 10.6 1.0
CB A:ASN71 3.4 11.3 1.0
CB A:PRO238 3.6 10.5 1.0
CA A:ASP70 3.6 10.4 1.0
C A:ASP70 3.7 10.4 1.0
CA A:ASN71 3.7 10.9 1.0
CB A:ASP70 3.8 11.2 1.0
CB A:PRO8 3.8 16.0 1.0
O A:HOH727 3.8 23.3 1.0
CG A:PRO238 3.9 10.6 1.0
O A:HOH657 4.3 11.8 1.0
O A:HOH653 4.4 16.9 1.0
CG A:PRO8 4.4 15.9 1.0
CA A:PRO8 4.5 15.7 1.0
O A:PHE69 4.8 9.5 1.0
OE1 A:GLN64 4.8 12.4 1.0
CG A:ASN71 4.8 11.7 1.0
N A:ASP70 4.9 9.6 1.0
O A:ASP70 4.9 10.1 1.0
C A:ASN71 4.9 10.9 1.0
N A:GLN72 5.0 11.6 1.0

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: Sat Jul 12 13:27:40 2025

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