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Chlorine in PDB 6ekz: Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Propranolol

Enzymatic activity of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Propranolol

All present enzymatic activity of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Propranolol:
1.11.2.1;

Protein crystallography data

The structure of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Propranolol, PDB code: 6ekz 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) 47.92 / 1.08
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.027, 57.876, 60.893, 90.00, 110.09, 90.00
R / Rfree (%) 15.8 / 16.3

Other elements in 6ekz:

The structure of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Propranolol 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 Propranolol (pdb code 6ekz). 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 Propranolol, PDB code: 6ekz:

Chlorine binding site 1 out of 1 in 6ekz

Go back to Chlorine Binding Sites List in 6ekz
Chlorine binding site 1 out of 1 in the Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Propranolol


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 Propranolol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:26.9
occ:0.80
 O A:HOH747 2.9 15.7 1.0
N A:ASN71 2.9 12.0 1.0
CB A:ASN71 3.4 12.6 1.0
CB A:PRO238 3.5 11.7 1.0
CA A:ASP70 3.6 11.8 1.0
C A:ASP70 3.8 11.6 1.0
CA A:ASN71 3.8 12.4 1.0
CB A:ASP70 3.8 12.6 1.0
O A:HOH718 3.8 23.8 1.0
CB A:PRO8 3.8 17.7 1.0
CG A:PRO238 3.9 11.8 1.0
O A:HOH704 4.3 19.0 1.0
O A:HOH667 4.3 13.3 1.0
CG A:PRO8 4.4 17.5 1.0
CA A:PRO8 4.5 17.4 1.0
CG A:ASN71 4.8 13.0 1.0
OE1 A:GLN64 4.8 13.9 1.0
O A:PHE69 4.9 10.9 1.0
N A:ASP70 4.9 11.0 1.0
C A:ASN71 5.0 12.3 1.0
O A:ASP70 5.0 11.2 1.0
N A:GLN72 5.0 13.0 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 13:27:56 2025

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