Cobalt in PDB 5ma0: Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dichlorophenol

The structure of Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dichlorophenol, PDB code: 5ma0 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)	30.99 / 1.90
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.577, 73.577, 184.480, 90.00, 90.00, 90.00
R / Rfree (%)	13.6 / 16.7

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

Iron	(Fe)	16 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Cobalt atom in the Pce Reductive Dehalogenase From S. Multivorans in Complex with 2,6- Dichlorophenol (pdb code 5ma0). 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- Dichlorophenol, PDB code: 5ma0:
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- Dichlorophenol


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- Dichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:22.3 occ:1.00 CO A:BVQ503 0.0 22.3 1.0 N21 A:BVQ503 1.9 18.4 1.0 N24 A:BVQ503 1.9 21.4 1.0 N22 A:BVQ503 1.9 19.3 1.0 N23 A:BVQ503 1.9 19.2 1.0 O A:HOH603 2.6 30.0 1.0 C1 A:BVQ503 2.8 15.5 1.0 C19 A:BVQ503 2.8 17.2 1.0 C9 A:BVQ503 2.9 20.2 1.0 C4 A:BVQ503 2.9 19.2 1.0 C11 A:BVQ503 2.9 16.8 1.0 C16 A:BVQ503 3.0 18.1 1.0 C14 A:BVQ503 3.0 18.8 1.0 C6 A:BVQ503 3.0 19.9 1.0 C10 A:BVQ503 3.3 15.9 1.0 C5 A:BVQ503 3.4 18.0 1.0 C20 A:BVQ503 3.4 19.7 1.0 C15 A:BVQ503 3.4 18.6 1.0 O A:HOH721 3.7 20.3 1.0 C18 A:BVQ503 4.1 16.4 1.0 C2 A:BVQ503 4.1 14.6 1.0 C3 A:BVQ503 4.2 13.6 1.0 C8 A:BVQ503 4.2 16.8 1.0 C17 A:BVQ503 4.2 18.5 1.0 C7 A:BVQ503 4.3 17.4 1.0 C12 A:BVQ503 4.3 19.7 1.0 C13 A:BVQ503 4.3 20.3 1.0 C26 A:BVQ503 4.5 13.8 1.0 O09 A:DUB508 4.7 33.4 0.8 C41 A:BVQ503 4.8 19.1 1.0 C37 A:BVQ503 4.8 18.9 1.0 CE2 A:PHE38 4.8 20.0 1.0 C35 A:BVQ503 4.9 19.2 1.0 C53 A:BVQ503 4.9 16.6 1.0 CZ A:PHE38 5.0 23.4 1.0 C54 A:BVQ503 5.0 15.9 1.0

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


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- Dichlorophenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:24.7 occ:1.00 CO B:BVQ503 0.0 24.7 1.0 N21 B:BVQ503 1.9 24.1 1.0 N24 B:BVQ503 1.9 23.5 1.0 N22 B:BVQ503 1.9 21.5 1.0 N23 B:BVQ503 1.9 22.2 1.0 O B:HOH603 2.7 28.9 0.7 C19 B:BVQ503 2.8 22.4 1.0 C1 B:BVQ503 2.8 21.8 1.0 C9 B:BVQ503 2.9 21.6 1.0 C11 B:BVQ503 2.9 20.9 1.0 C4 B:BVQ503 2.9 23.2 1.0 C16 B:BVQ503 3.0 22.1 1.0 C14 B:BVQ503 3.0 22.1 1.0 C6 B:BVQ503 3.0 22.9 1.0 C10 B:BVQ503 3.2 20.1 1.0 C5 B:BVQ503 3.3 22.4 1.0 C15 B:BVQ503 3.4 25.2 1.0 C20 B:BVQ503 3.5 18.9 1.0 O B:HOH636 3.7 27.6 1.0 C18 B:BVQ503 4.1 23.8 1.0 C2 B:BVQ503 4.1 21.1 1.0 C3 B:BVQ503 4.2 20.4 1.0 C8 B:BVQ503 4.2 19.6 1.0 C12 B:BVQ503 4.2 20.1 1.0 C17 B:BVQ503 4.2 20.4 1.0 C7 B:BVQ503 4.2 20.9 1.0 C13 B:BVQ503 4.3 19.5 1.0 C26 B:BVQ503 4.6 16.8 1.0 O09 B:DUB506 4.7 31.5 0.7 CE2 B:PHE38 4.7 25.3 1.0 C41 B:BVQ503 4.8 25.5 1.0 C35 B:BVQ503 4.8 23.0 1.0 C37 B:BVQ503 4.8 19.0 1.0 C53 B:BVQ503 4.9 23.4 1.0 CZ B:PHE38 4.9 25.8 1.0 C54 B:BVQ503 5.0 17.6 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