Cobalt in PDB 5m8w: Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol, PDB code: 5m8w 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)	39.63 / 2.28
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.322, 73.322, 184.370, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 19.4

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol also contains other interesting chemical elements:

Iron	(Fe)	16 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Cobalt atom in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol (pdb code 5m8w). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol, PDB code: 5m8w:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:25.0 occ:1.00 CO A:BVQ503 0.0 25.0 1.0 N21 A:BVQ503 1.9 18.8 1.0 N24 A:BVQ503 1.9 21.6 1.0 N23 A:BVQ503 1.9 20.1 1.0 N22 A:BVQ503 1.9 21.6 1.0 C19 A:BVQ503 2.8 20.6 1.0 C9 A:BVQ503 2.8 23.7 1.0 C1 A:BVQ503 2.9 18.1 1.0 C4 A:BVQ503 2.9 15.3 1.0 C11 A:BVQ503 2.9 22.0 1.0 C16 A:BVQ503 3.0 16.6 1.0 C14 A:BVQ503 3.0 19.7 1.0 C6 A:BVQ503 3.0 18.8 1.0 C10 A:BVQ503 3.2 17.7 1.0 C5 A:BVQ503 3.4 17.2 1.0 C15 A:BVQ503 3.4 18.7 1.0 C20 A:BVQ503 3.5 13.2 1.0 O A:HOH656 3.7 23.0 1.0 C18 A:BVQ503 4.1 20.6 1.0 C2 A:BVQ503 4.1 18.2 1.0 C8 A:BVQ503 4.2 27.8 1.0 C3 A:BVQ503 4.2 16.0 1.0 O7 A:4CH512 4.2 46.4 1.0 C17 A:BVQ503 4.3 22.7 1.0 C7 A:BVQ503 4.3 22.5 1.0 C12 A:BVQ503 4.3 22.9 1.0 C13 A:BVQ503 4.3 15.8 1.0 C26 A:BVQ503 4.6 18.3 1.0 C41 A:BVQ503 4.7 22.1 1.0 C37 A:BVQ503 4.8 19.1 1.0 CE2 A:PHE38 4.8 14.2 1.0 C35 A:BVQ503 4.9 19.1 1.0 C53 A:BVQ503 4.9 21.1 1.0 C54 A:BVQ503 5.0 14.6 1.0

Cobalt binding site 2 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Pce Reductive Dehalogenase From S. Multivorans in Complex with 4- Chlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:28.5 occ:1.00 CO B:BVQ503 0.0 28.5 1.0 N21 B:BVQ503 1.9 24.7 1.0 N24 B:BVQ503 1.9 23.2 1.0 N22 B:BVQ503 1.9 19.9 1.0 N23 B:BVQ503 1.9 27.2 1.0 C19 B:BVQ503 2.8 24.9 1.0 C1 B:BVQ503 2.8 27.6 1.0 C9 B:BVQ503 2.9 27.4 1.0 C4 B:BVQ503 2.9 20.6 1.0 C11 B:BVQ503 2.9 26.7 1.0 C16 B:BVQ503 3.0 27.0 1.0 C6 B:BVQ503 3.0 19.8 1.0 C14 B:BVQ503 3.0 27.9 1.0 C10 B:BVQ503 3.3 26.6 1.0 C5 B:BVQ503 3.3 23.6 1.0 C15 B:BVQ503 3.4 33.9 1.0 C20 B:BVQ503 3.5 21.9 1.0 O B:HOH620 3.6 18.6 1.0 C18 B:BVQ503 4.1 25.3 1.0 C2 B:BVQ503 4.1 23.5 1.0 C3 B:BVQ503 4.2 25.6 1.0 C8 B:BVQ503 4.2 30.4 1.0 O7 B:4CH507 4.2 45.6 0.9 C7 B:BVQ503 4.2 21.8 1.0 C17 B:BVQ503 4.2 21.9 1.0 C12 B:BVQ503 4.3 23.4 1.0 C13 B:BVQ503 4.4 22.0 1.0 C26 B:BVQ503 4.5 21.3 1.0 C37 B:BVQ503 4.7 25.3 1.0 C35 B:BVQ503 4.8 26.9 1.0 CE2 B:PHE38 4.8 27.4 1.0 C41 B:BVQ503 4.8 31.9 1.0 C53 B:BVQ503 4.9 36.7 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