Chlorine in PDB 5m8y: Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol, PDB code: 5m8y was solved by C.Kunze, M.Bommer, W.R.Hagen, M.Uksa, H.Dobbek, T.Schubert, G.Diekert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.35 / 1.86
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.783, 73.783, 185.233, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 16

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol also contains other interesting chemical elements:

Cobalt	(Co)	2 atoms
Iron	(Fe)	16 atoms

The binding sites of Chlorine atom in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol (pdb code 5m8y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol, PDB code: 5m8y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:47.1 occ:0.77 CL A:3CH510 0.0 47.1 0.8 C3 A:3CH510 1.7 27.6 0.8 C4 A:3CH510 2.7 27.2 0.8 C2 A:3CH510 2.7 22.9 0.8 CH2 A:TRP56 3.2 34.5 1.0 CG A:TYR102 3.3 22.0 1.0 CB A:TYR102 3.4 19.1 1.0 CD1 A:TYR102 3.4 25.9 1.0 CZ2 A:TRP56 3.7 34.7 1.0 CD2 A:TYR102 3.9 22.8 1.0 C5 A:3CH510 4.0 26.8 0.8 C1 A:3CH510 4.0 24.4 0.8 CE1 A:TYR102 4.1 25.6 1.0 O A:HOH764 4.2 31.2 1.0 CE1 A:TYR382 4.2 24.9 1.0 CZ3 A:TRP56 4.3 34.9 1.0 CZ3 A:TRP376 4.3 24.7 1.0 CZ2 A:TRP96 4.4 21.9 1.0 CD1 A:TYR382 4.4 23.7 1.0 CH2 A:TRP96 4.4 21.6 1.0 C6 A:3CH510 4.5 25.6 0.8 CE2 A:TYR102 4.5 22.9 1.0 CZ A:TYR102 4.6 30.6 1.0 CA A:TYR102 4.6 19.6 1.0 CE1 A:PHE38 4.8 23.4 1.0 CE3 A:TRP376 4.8 21.4 1.0 CZ A:TYR382 4.9 21.2 1.0 CZ A:PHE38 4.9 25.6 1.0

Chlorine binding site 2 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pce Reductive Dehalogenase From S. Multivorans in Complex with 3- Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:44.9 occ:0.79 CL B:3CH506 0.0 44.9 0.8 C3 B:3CH506 1.7 23.4 0.8 C4 B:3CH506 2.7 27.5 0.8 C2 B:3CH506 2.7 24.8 0.8 CH2 B:TRP56 3.2 38.9 1.0 CG B:TYR102 3.2 26.2 1.0 CB B:TYR102 3.4 23.6 1.0 CD1 B:TYR102 3.4 29.1 1.0 CD2 B:TYR102 3.8 22.2 1.0 CZ2 B:TRP56 3.9 44.9 1.0 C5 B:3CH506 4.0 28.2 0.8 C1 B:3CH506 4.0 30.0 0.8 CE1 B:TYR102 4.2 26.3 1.0 CZ3 B:TRP56 4.2 36.4 1.0 O B:HOH615 4.2 35.3 1.0 CZ3 B:TRP376 4.3 28.8 1.0 CE1 B:TYR382 4.4 23.9 1.0 CE2 B:TYR102 4.5 22.5 1.0 C6 B:3CH506 4.5 36.1 0.8 CD1 B:TYR382 4.5 28.6 1.0 CZ2 B:TRP96 4.6 23.5 1.0 CZ B:TYR102 4.6 27.3 1.0 CH2 B:TRP96 4.6 18.1 1.0 CA B:TYR102 4.7 23.0 1.0 CE1 B:PHE38 4.7 24.8 1.0 CE3 B:TRP376 4.8 23.0 1.0 CZ B:PHE38 4.9 26.5 1.0 O B:HOH901 5.0 37.7 1.0

C.Kunze, M.Bommer, W.R.Hagen, M.Uksa, H.Dobbek, T.Schubert, G.Diekert. Cobamide-Mediated Enzymatic Reductive Dehalogenation Via Long-Range Electron Transfer. Nat Commun V. 8 15858 2017.
ISSN: ESSN 2041-1723
PubMed: 28671181
DOI: 10.1038/NCOMMS15858