Bromine in PDB 6cke: Dehaloperoxidase B in Complex with 4-Br-Guaiacol

The structure of Dehaloperoxidase B in Complex with 4-Br-Guaiacol, PDB code: 6cke was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.00 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.399, 66.454, 68.207, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 19.3

The structure of Dehaloperoxidase B in Complex with 4-Br-Guaiacol also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Dehaloperoxidase B in Complex with 4-Br-Guaiacol (pdb code 6cke). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Dehaloperoxidase B in Complex with 4-Br-Guaiacol, PDB code: 6cke:

Bromine binding site 1 out of 1 in the Dehaloperoxidase B in Complex with 4-Br-Guaiacol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Dehaloperoxidase B in Complex with 4-Br-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:13.5 occ:0.90 BR8 A:3Z7202 0.0 13.5 0.9 C5 A:3Z7202 1.9 9.3 0.9 C2 A:3Z7202 2.9 11.2 0.9 C6 A:3Z7202 2.9 9.5 0.9 SD A:MET63 3.7 10.4 0.1 CD2 A:PHE60 3.9 12.1 1.0 O A:ALA17 3.9 10.5 1.0 CG2 A:ILE20 4.0 9.9 1.0 N A:PHE21 4.1 8.8 1.0 C1 A:3Z7202 4.2 10.8 0.9 C4 A:3Z7202 4.2 9.4 0.9 CB A:PHE21 4.3 8.8 1.0 CE A:MET63 4.3 11.2 0.9 CE2 A:PHE60 4.4 12.0 1.0 CA A:PHE21 4.4 8.7 1.0 CB A:ILE20 4.4 8.3 1.0 CA A:ALA17 4.6 9.3 1.0 CG A:PHE60 4.6 10.3 1.0 CG1 A:VAL59 4.6 10.1 1.0 CD1 A:LEU100 4.6 9.8 1.0 CE A:MET63 4.7 4.6 0.1 C3 A:3Z7202 4.7 10.6 0.9 C A:ALA17 4.7 10.7 1.0 C A:ILE20 4.7 9.1 1.0 CB A:PHE60 4.8 9.9 1.0 CB A:ALA17 4.9 9.1 1.0

A.H.Mcguire, L.M.Carey, V.De Serrano, S.Dali, R.A.Ghiladi. Peroxidase Versus Peroxygenase Activity: Substrate Substituent Effects As Modulators of Enzyme Function in the Multifunctional Catalytic Globin Dehaloperoxidase. Biochemistry V. 57 4455 2018.
ISSN: ISSN 1520-4995
PubMed: 29949340
DOI: 10.1021/ACS.BIOCHEM.8B00540