Bromine in PDB 6co5: Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol

The structure of Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol, PDB code: 6co5 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)	30.38 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.521, 66.142, 68.394, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.9

The structure of Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Bromine atom in the Dehaloperoxidase B in Complex with 6-Br-Ortho-Guaiacol (pdb code 6co5). 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 6-Br-Ortho-Guaiacol, PDB code: 6co5:

Bromine binding site 1 out of 1 in the Dehaloperoxidase B in Complex with 6-Br-Ortho-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 6-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:22.2 occ:0.48 BR10 A:F81203 0.0 22.2 0.5 C09 A:F81203 1.9 17.2 0.5 C02 A:F81203 2.8 10.8 0.5 C08 A:F81203 2.9 13.0 0.5 O01 A:F81203 2.9 10.5 0.5 CD2 A:LEU100 3.5 8.8 1.0 O A:HOH323 3.7 11.6 0.3 CD1 A:LEU100 3.7 11.9 1.0 CG1 A:VAL59 3.8 10.5 1.0 CD1 A:PHE21 3.8 12.2 1.0 CE1 A:PHE21 4.1 18.1 1.0 C03 A:F81203 4.1 14.1 0.5 C07 A:F81203 4.1 13.6 0.5 CG A:LEU100 4.2 7.9 1.0 CE2 A:PHE60 4.3 12.8 1.0 CHC A:HEM201 4.4 11.4 0.9 C1C A:HEM201 4.4 10.0 0.9 C06 A:F81203 4.6 17.4 0.5 C4B A:HEM201 4.6 8.9 0.9 C2C A:HEM201 4.7 7.8 0.9 CG A:PHE21 4.7 11.7 1.0 CB A:VAL59 4.9 12.0 1.0 NC A:HEM201 4.9 10.0 0.9 CZ A:PHE60 4.9 14.5 1.0 CMC A:HEM201 5.0 10.6 0.9

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