Bromine in PDB 6cre: Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol

The structure of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol, PDB code: 6cre 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)	23.75 / 1.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.222, 66.188, 68.200, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 21.2

The structure of Dehaloperoxidase B in Complex with 5-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 5-Br-Ortho-Guaiacol (pdb code 6cre). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol, PDB code: 6cre:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Dehaloperoxidase B in Complex with 5-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 5-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:15.2 occ:0.35 BR04 A:F9G203 0.0 15.2 0.3 C03 A:F9G203 1.9 10.1 0.3 CE2 A:PHE60 2.1 13.2 0.8 CD2 A:PHE60 2.2 13.0 0.8 C05 A:F9G203 2.9 8.0 0.3 C02 A:F9G203 2.9 12.0 0.3 CD2 A:PHE60 3.2 13.1 0.2 O A:THR56 3.3 12.4 1.0 O A:ALA17 3.5 10.7 1.0 CZ A:PHE60 3.5 12.3 0.8 CB A:THR56 3.5 13.3 1.0 C02 A:F9G203 3.5 13.2 0.3 CG A:PHE60 3.5 15.5 0.8 CA A:THR56 3.5 8.6 1.0 CE2 A:PHE60 3.6 13.8 0.2 C A:THR56 3.8 12.1 1.0 CB A:PHE21 3.8 8.6 1.0 CB A:ALA17 3.9 8.2 1.0 CG2 A:THR56 3.9 17.2 1.0 C A:ALA17 4.0 6.4 0.7 CG A:PHE60 4.0 12.7 0.2 CG1 A:VAL59 4.1 10.2 1.0 CB A:VAL59 4.1 12.7 1.0 CA A:ALA17 4.1 9.2 1.0 C06 A:F9G203 4.2 15.7 0.3 C01 A:F9G203 4.2 11.8 0.3 BR04 A:F9G203 4.2 22.4 0.3 C03 A:F9G203 4.3 12.1 0.3 CG A:PHE21 4.3 10.0 1.0 CB A:PHE60 4.4 10.2 0.8 CB A:PHE60 4.4 10.3 0.2 CE1 A:PHE60 4.4 15.7 0.8 N A:PHE60 4.4 10.3 0.2 N A:PHE60 4.4 10.2 0.8 CD1 A:PHE60 4.5 12.0 0.8 C01 A:F9G203 4.5 14.0 0.3 O10 A:F9G203 4.5 12.1 0.3 CZ A:PHE60 4.6 14.2 0.2 C07 A:F9G203 4.7 11.8 0.3 CA A:PHE21 4.8 8.2 1.0 OG1 A:THR56 4.8 16.8 0.7 CD1 A:PHE21 4.8 12.7 1.0 N A:PHE21 4.8 8.4 0.9 CD2 A:PHE21 4.9 9.1 0.7 N A:THR56 4.9 11.5 1.0 CA A:PHE60 4.9 11.1 0.8 CA A:PHE60 4.9 11.1 0.2 CD1 A:PHE60 5.0 16.0 0.2 CG2 A:VAL59 5.0 11.0 1.0

Bromine binding site 2 out of 2 in the Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Dehaloperoxidase B in Complex with 5-Br-Ortho-Guaiacol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:22.4 occ:0.30 BR04 A:F9G203 0.0 22.4 0.3 C06 A:F9G203 0.6 15.7 0.3 C07 A:F9G203 0.9 11.8 0.3 C05 A:F9G203 1.6 8.0 0.3 C01 A:F9G203 1.9 11.8 0.3 C03 A:F9G203 1.9 12.1 0.3 O08 A:F9G203 2.1 16.6 0.3 C03 A:F9G203 2.3 10.1 0.3 C02 A:F9G203 2.4 12.0 0.3 C09 A:F9G203 2.7 14.5 0.3 C05 A:F9G203 2.9 9.3 0.3 C02 A:F9G203 2.9 13.2 0.3 O10 A:F9G203 3.1 13.6 0.3 O A:HOH305 3.3 20.5 0.6 CD1 A:PHE21 3.6 12.7 1.0 CE1 A:PHE21 3.8 14.0 1.0 CG1 A:VAL59 3.8 10.2 1.0 CD2 A:LEU100 3.9 12.3 1.0 C06 A:F9G203 4.2 13.7 0.3 C01 A:F9G203 4.2 14.0 0.3 BR04 A:F9G203 4.2 15.2 0.3 CD1 A:LEU100 4.2 12.3 1.0 CG A:PHE21 4.4 10.0 1.0 C1C A:HEM201 4.4 8.6 0.6 CE2 A:PHE60 4.6 13.2 0.8 CHC A:HEM201 4.6 11.6 0.9 C07 A:F9G203 4.7 12.3 0.3 C2C A:HEM201 4.7 15.7 1.0 CG A:LEU100 4.7 14.0 1.0 CB A:VAL59 4.7 12.7 1.0 NC A:HEM201 4.7 19.4 1.0 CZ A:PHE21 4.7 12.4 1.0 C4B A:HEM201 4.9 11.6 0.8 CG2 A:VAL59 4.9 11.0 1.0 CB A:PHE21 5.0 8.6 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