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

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

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

Protein crystallography data

The structure of Direct-Evolutioned Unspecific Peroxygenase From Agrocybe Aegerita, in Complex with Naphthalene, PDB code: 6ekw 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) 48.26 / 1.43
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.187, 57.743, 61.104, 90.00, 109.46, 90.00
R / Rfree (%) 15.5 / 18

Other elements in 6ekw:

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

Chlorine binding site 1 out of 1 in 6ekw

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


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 Naphthalene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1002

b:29.7
occ:1.00
 O A:HOH1319 2.9 17.5 1.0
N A:ASN71 2.9 11.3 1.0
CB A:ASN71 3.5 11.6 1.0
CB A:PRO238 3.5 11.3 1.0
CA A:ASP70 3.6 11.0 1.0
C A:ASP70 3.8 11.1 1.0
CB A:ASP70 3.8 11.2 1.0
O A:HOH1398 3.8 23.8 1.0
CA A:ASN71 3.8 11.6 1.0
CG A:PRO238 3.9 11.1 1.0
CB A:PRO8 3.9 20.8 1.0
O A:HOH1280 4.3 13.0 1.0
O A:HOH1191 4.4 18.4 1.0
CA A:PRO8 4.6 19.9 1.0
CG A:PRO8 4.6 21.5 1.0
O A:PHE69 4.8 10.4 1.0
OE1 A:GLN64 4.8 12.9 1.0
CG A:ASN71 4.9 12.0 1.0
N A:ASP70 4.9 10.5 1.0
CA A:PRO238 4.9 11.0 1.0
O A:ASP70 5.0 11.1 1.0
C A:ASN71 5.0 11.7 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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