Cobalt in PDB 5m2g: Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4,6- Tribromophenol

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4,6- Tribromophenol, PDB code: 5m2g 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)	47.27 / 1.80
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.610, 73.610, 184.958, 90.00, 90.00, 90.00
R / Rfree (%)	13.4 / 16.7

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4,6- Tribromophenol also contains other interesting chemical elements:

Bromine	(Br)	6 atoms
Iron	(Fe)	16 atoms

The binding sites of Cobalt atom in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4,6- Tribromophenol (pdb code 5m2g). 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 2,4,6- Tribromophenol, PDB code: 5m2g:
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 2,4,6- Tribromophenol


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 2,4,6- Tribromophenol 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 17.3 1.0 N24 A:BVQ503 1.9 18.4 1.0 N22 A:BVQ503 1.9 17.8 1.0 N23 A:BVQ503 1.9 17.1 1.0 O A:HOH604 2.6 28.7 1.0 C1 A:BVQ503 2.8 14.7 1.0 C19 A:BVQ503 2.8 15.0 1.0 C9 A:BVQ503 2.9 18.7 1.0 C11 A:BVQ503 2.9 16.7 1.0 C4 A:BVQ503 2.9 16.2 1.0 C16 A:BVQ503 3.0 15.6 1.0 C14 A:BVQ503 3.0 16.0 1.0 C6 A:BVQ503 3.0 17.5 1.0 C10 A:BVQ503 3.3 14.7 1.0 C5 A:BVQ503 3.4 18.4 1.0 C15 A:BVQ503 3.4 15.9 1.0 C20 A:BVQ503 3.4 17.1 1.0 O A:HOH714 3.6 19.1 1.0 C18 A:BVQ503 4.1 14.8 1.0 C2 A:BVQ503 4.1 13.6 1.0 C8 A:BVQ503 4.2 17.9 1.0 C3 A:BVQ503 4.2 13.9 1.0 C17 A:BVQ503 4.2 14.0 1.0 C12 A:BVQ503 4.3 17.6 1.0 C7 A:BVQ503 4.3 16.6 1.0 C13 A:BVQ503 4.3 18.1 1.0 C26 A:BVQ503 4.5 12.4 1.0 O1 A:TBP510 4.6 27.1 0.4 C41 A:BVQ503 4.8 21.1 1.0 CE2 A:PHE38 4.8 18.2 1.0 C37 A:BVQ503 4.9 16.1 1.0 C35 A:BVQ503 4.9 17.1 1.0 C53 A:BVQ503 4.9 17.0 1.0 C54 A:BVQ503 5.0 16.2 1.0

Cobalt binding site 2 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4,6- Tribromophenol


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 2,4,6- Tribromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:20.9 occ:1.00 CO B:BVQ503 0.0 20.9 1.0 N21 B:BVQ503 1.9 21.5 1.0 N24 B:BVQ503 1.9 20.1 1.0 N22 B:BVQ503 1.9 21.1 1.0 N23 B:BVQ503 1.9 20.6 1.0 O B:HOH604 2.6 32.8 0.9 C19 B:BVQ503 2.8 19.8 1.0 C1 B:BVQ503 2.9 18.1 1.0 C9 B:BVQ503 2.9 20.8 1.0 C4 B:BVQ503 2.9 23.5 1.0 C11 B:BVQ503 2.9 21.9 1.0 C14 B:BVQ503 3.0 19.9 1.0 C16 B:BVQ503 3.0 20.6 1.0 C6 B:BVQ503 3.0 20.9 1.0 C10 B:BVQ503 3.3 19.1 1.0 C5 B:BVQ503 3.3 22.4 1.0 C15 B:BVQ503 3.4 21.5 1.0 C20 B:BVQ503 3.4 20.4 1.0 O B:HOH681 3.7 23.6 1.0 C18 B:BVQ503 4.1 21.6 1.0 C2 B:BVQ503 4.1 17.4 1.0 C3 B:BVQ503 4.2 18.1 1.0 C8 B:BVQ503 4.2 20.6 1.0 C17 B:BVQ503 4.2 22.2 1.0 C7 B:BVQ503 4.2 17.4 1.0 C12 B:BVQ503 4.3 19.2 1.0 C13 B:BVQ503 4.3 19.7 1.0 C26 B:BVQ503 4.6 16.2 1.0 O1 B:TBP506 4.7 29.7 0.4 C37 B:BVQ503 4.8 18.5 1.0 C35 B:BVQ503 4.8 20.8 1.0 CE2 B:PHE38 4.8 27.0 1.0 C41 B:BVQ503 4.9 25.7 1.0 C53 B:BVQ503 4.9 23.8 1.0 C54 B:BVQ503 5.0 19.6 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