Cobalt in PDB 5m91: Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dibromophenol

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dibromophenol, PDB code: 5m91 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)	30.11 / 1.72
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.541, 73.541, 184.613, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 17.5

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dibromophenol also contains other interesting chemical elements:

Bromine	(Br)	4 atoms
Iron	(Fe)	16 atoms

The binding sites of Cobalt atom in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dibromophenol (pdb code 5m91). 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 2,6- Dibromophenol, PDB code: 5m91:
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 2,6- Dibromophenol


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 2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:17.6 occ:1.00 CO A:BVQ503 0.0 17.6 1.0 N21 A:BVQ503 1.9 14.0 1.0 N24 A:BVQ503 1.9 19.1 1.0 N22 A:BVQ503 1.9 16.7 1.0 N23 A:BVQ503 1.9 18.8 1.0 O A:HOH620 2.6 17.4 1.0 C19 A:BVQ503 2.8 16.1 1.0 C1 A:BVQ503 2.9 13.3 1.0 C9 A:BVQ503 2.9 18.5 1.0 C4 A:BVQ503 2.9 12.5 1.0 C11 A:BVQ503 2.9 13.8 1.0 C16 A:BVQ503 3.0 15.4 1.0 C14 A:BVQ503 3.0 17.9 1.0 C6 A:BVQ503 3.0 16.3 1.0 C10 A:BVQ503 3.3 13.9 1.0 C5 A:BVQ503 3.4 16.6 1.0 C15 A:BVQ503 3.4 16.0 1.0 C20 A:BVQ503 3.4 15.3 1.0 O A:HOH767 3.7 19.4 1.0 C18 A:BVQ503 4.1 16.2 1.0 C2 A:BVQ503 4.1 15.2 1.0 C8 A:BVQ503 4.2 16.6 1.0 C3 A:BVQ503 4.2 12.0 1.0 C7 A:BVQ503 4.3 13.4 1.0 C17 A:BVQ503 4.3 16.8 1.0 C12 A:BVQ503 4.3 18.6 1.0 C13 A:BVQ503 4.3 16.8 1.0 O A:HOH622 4.5 37.7 1.0 C26 A:BVQ503 4.5 12.1 1.0 C37 A:BVQ503 4.8 15.6 1.0 C41 A:BVQ503 4.8 21.2 1.0 O A:94N510 4.8 41.0 0.5 CE2 A:PHE38 4.8 18.7 1.0 C35 A:BVQ503 4.9 17.8 1.0 C53 A:BVQ503 4.9 17.8 1.0 C54 A:BVQ503 5.0 15.3 1.0 C42 A:BVQ503 5.0 24.1 1.0

Cobalt binding site 2 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dibromophenol


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 2,6- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:21.5 occ:1.00 CO B:BVQ503 0.0 21.5 1.0 N21 B:BVQ503 1.9 21.0 1.0 N24 B:BVQ503 1.9 20.3 1.0 N22 B:BVQ503 1.9 22.2 1.0 N23 B:BVQ503 1.9 21.5 1.0 O B:HOH605 2.6 22.1 0.9 C19 B:BVQ503 2.8 20.1 1.0 C1 B:BVQ503 2.9 18.6 1.0 C9 B:BVQ503 2.9 20.0 1.0 C4 B:BVQ503 2.9 21.4 1.0 C11 B:BVQ503 2.9 23.4 1.0 C16 B:BVQ503 3.0 17.6 1.0 C14 B:BVQ503 3.0 22.2 1.0 C6 B:BVQ503 3.0 22.2 1.0 C10 B:BVQ503 3.3 21.4 1.0 C5 B:BVQ503 3.3 23.2 1.0 C15 B:BVQ503 3.4 22.0 1.0 C20 B:BVQ503 3.5 20.4 1.0 O B:HOH621 3.7 25.3 1.0 C18 B:BVQ503 4.1 22.4 1.0 C2 B:BVQ503 4.1 19.6 1.0 C3 B:BVQ503 4.2 19.1 1.0 C8 B:BVQ503 4.2 22.5 1.0 C12 B:BVQ503 4.3 21.4 1.0 C17 B:BVQ503 4.3 21.6 1.0 C7 B:BVQ503 4.3 18.4 1.0 C13 B:BVQ503 4.4 22.4 1.0 C26 B:BVQ503 4.5 18.5 1.0 O B:94N506 4.7 39.3 0.5 CE2 B:PHE38 4.8 27.6 1.0 C37 B:BVQ503 4.8 18.9 1.0 C41 B:BVQ503 4.8 25.9 1.0 C35 B:BVQ503 4.8 19.6 1.0 C53 B:BVQ503 4.9 21.4 1.0 C54 B:BVQ503 5.0 21.0 1.0 CZ B:PHE38 5.0 24.9 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