Cobalt in PDB 5m92: Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4- Dibromophenol

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4- Dibromophenol, PDB code: 5m92 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)	47.38 / 1.79
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.944, 73.944, 185.109, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.8

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

Bromine	(Br)	9 atoms
Iron	(Fe)	16 atoms

The binding sites of Cobalt atom in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4- Dibromophenol (pdb code 5m92). 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- Dibromophenol, PDB code: 5m92:
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- 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 2,4- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:19.3 occ:1.00 CO A:BVQ503 0.0 19.3 1.0 N21 A:BVQ503 1.9 18.3 1.0 N24 A:BVQ503 1.9 20.4 1.0 N22 A:BVQ503 1.9 17.7 1.0 N23 A:BVQ503 1.9 19.6 1.0 O A:HOH605 2.7 25.6 1.0 C1 A:BVQ503 2.8 14.8 1.0 C19 A:BVQ503 2.8 16.6 1.0 C9 A:BVQ503 2.9 20.6 1.0 C4 A:BVQ503 2.9 20.4 1.0 C11 A:BVQ503 2.9 19.6 1.0 C14 A:BVQ503 3.0 17.9 1.0 C16 A:BVQ503 3.0 21.5 1.0 C6 A:BVQ503 3.0 18.9 1.0 C10 A:BVQ503 3.3 17.6 1.0 C5 A:BVQ503 3.4 17.8 1.0 C20 A:BVQ503 3.4 13.5 1.0 C15 A:BVQ503 3.4 17.7 1.0 O A:HOH740 3.7 21.5 1.0 C18 A:BVQ503 4.1 17.9 1.0 C2 A:BVQ503 4.1 13.7 1.0 C8 A:BVQ503 4.2 21.5 1.0 C3 A:BVQ503 4.2 16.6 1.0 C7 A:BVQ503 4.2 20.1 1.0 C17 A:BVQ503 4.3 16.5 1.0 C12 A:BVQ503 4.3 23.9 1.0 C13 A:BVQ503 4.3 20.2 1.0 C26 A:BVQ503 4.6 12.5 1.0 CE2 A:PHE38 4.7 21.1 1.0 C41 A:BVQ503 4.8 29.7 1.0 C37 A:BVQ503 4.8 17.8 1.0 C35 A:BVQ503 4.9 16.6 1.0 O07 A:Y8I512 4.9 26.8 0.6 C53 A:BVQ503 4.9 16.5 1.0 CZ A:PHE38 4.9 23.1 1.0

Cobalt binding site 2 out of 2 in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,4- 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 2,4- Dibromophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:22.2 occ:1.00 CO B:BVQ503 0.0 22.2 1.0 N21 B:BVQ503 1.9 20.9 1.0 N24 B:BVQ503 1.9 18.3 1.0 N22 B:BVQ503 1.9 23.4 1.0 N23 B:BVQ503 1.9 21.6 1.0 O B:HOH604 2.7 24.5 0.8 C9 B:BVQ503 2.8 23.2 1.0 C19 B:BVQ503 2.9 16.6 1.0 C1 B:BVQ503 2.9 18.6 1.0 C11 B:BVQ503 2.9 19.4 1.0 C4 B:BVQ503 2.9 19.9 1.0 C6 B:BVQ503 3.0 22.2 1.0 C16 B:BVQ503 3.0 19.0 1.0 C14 B:BVQ503 3.0 19.5 1.0 C10 B:BVQ503 3.2 20.5 1.0 C5 B:BVQ503 3.3 19.0 1.0 C15 B:BVQ503 3.4 19.2 1.0 C20 B:BVQ503 3.5 21.0 1.0 O B:HOH660 3.7 24.8 1.0 C18 B:BVQ503 4.1 19.4 1.0 C2 B:BVQ503 4.1 18.2 1.0 C8 B:BVQ503 4.2 23.9 1.0 C3 B:BVQ503 4.2 19.1 1.0 C7 B:BVQ503 4.2 18.8 1.0 C12 B:BVQ503 4.2 19.9 1.0 C17 B:BVQ503 4.3 24.0 1.0 C13 B:BVQ503 4.3 20.5 1.0 C26 B:BVQ503 4.6 13.4 1.0 C41 B:BVQ503 4.7 23.9 1.0 C37 B:BVQ503 4.7 21.8 1.0 CE2 B:PHE38 4.8 21.8 1.0 C35 B:BVQ503 4.8 18.2 1.0 O07 B:Y8I506 4.9 26.1 0.6 C53 B:BVQ503 4.9 20.9 1.0 CZ B:PHE38 4.9 24.3 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