Chlorine in PDB 6zy0: Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant

The structure of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant, PDB code: 6zy0 was solved by D.Leys, T.Halliwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	106.66 / 2.13
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	176.346, 169.569, 107.799, 90.00, 98.33, 90.00
R / Rfree (%)	18.6 / 22.2

The structure of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant also contains other interesting chemical elements:

Cobalt	(Co)	3 atoms
Iron	(Fe)	24 atoms
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant (pdb code 6zy0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant, PDB code: 6zy0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl705 b:54.3 occ:1.00 NH1 B:ARG552 3.0 34.2 1.0 CE2 B:TYR426 4.0 37.9 1.0 CB B:PRO311 4.1 41.2 1.0 CE1 B:PHE310 4.2 38.3 1.0 CZ B:ARG552 4.2 30.3 1.0 CB B:SER422 4.2 33.0 1.0 CZ B:PHE310 4.5 33.4 1.0 CE B:MET423 4.5 42.8 1.0 OG B:SER422 4.6 41.5 1.0 OH B:TYR426 4.7 48.3 1.0 CD2 B:TYR426 4.8 34.9 1.0 NH2 B:ARG552 4.8 34.4 1.0 CG B:PRO311 4.8 38.7 1.0 O39 B:B12703 4.8 35.3 1.0 CZ B:TYR426 4.8 39.3 1.0 CB B:ALA560 5.0 34.1 1.0

Chlorine binding site 2 out of 2 in the Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Catabolic Reductive Dehalogenase Nprdha, N-Terminally Tagged, K488Q Variant within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl705 b:51.8 occ:1.00 NH2 C:ARG552 3.3 45.7 1.0 CE C:MET423 3.6 49.4 1.0 NH1 C:ARG552 3.9 48.6 1.0 CE1 C:PHE310 3.9 45.7 1.0 OG C:SER422 4.0 43.8 1.0 CZ C:ARG552 4.0 44.6 1.0 CE2 C:TYR426 4.0 43.3 1.0 CB C:PRO311 4.3 47.7 1.0 CZ C:PHE310 4.3 44.8 1.0 O C:HOH837 4.5 41.0 1.0 OH C:TYR426 4.7 57.6 1.0 CB C:SER422 4.7 37.8 1.0 CB C:ALA560 4.8 37.2 1.0 O C:HOH840 4.8 33.4 1.0 CZ C:PHE291 4.8 50.5 1.0 CG C:PRO311 4.8 44.8 1.0 O39 C:B12703 4.8 45.8 1.0 CZ C:TYR426 4.9 49.6 1.0 CD2 C:TYR426 4.9 46.6 1.0

T.Halliwell, K.Fisher, K.A.P.Payne, S.E.J.Rigby, D.Leys. Catabolic Reductive Dehalogenase Substrate Complex Structures Underpin Rational Repurposing of Substrate Scope. Microorganisms V. 8 2020.
ISSN: ISSN 2076-2607
PubMed: 32887524
DOI: 10.3390/MICROORGANISMS8091344