Bromine in PDB 6vds: Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol

The structure of Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol, PDB code: 6vds was solved by R.A.Ghiladi, V.S.De Serrano, A.Mcguire, T.Malewschik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.89 / 1.97
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.562, 67.491, 67.951, 90, 90, 90
R / Rfree (%)	21.5 / 25.6

The structure of Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol also contains other interesting chemical elements:

Iron

(Fe)

3 atoms

The binding sites of Bromine atom in the Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol (pdb code 6vds). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol, PDB code: 6vds:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:57.0 occ:0.95 BR1 A:MWJ202 0.0 57.0 0.9 C6 A:MWJ202 1.9 50.5 0.9 C5 A:MWJ202 2.8 48.0 0.9 C7 A:MWJ202 2.9 50.1 0.9 CMF A:FDE201 3.3 43.6 1.0 CE1 A:PHE21 3.8 27.7 1.0 CD2 A:LEU100 3.8 30.3 1.0 C4 A:MWJ202 4.1 45.5 0.9 C2 A:MWJ202 4.2 47.4 0.9 CE2 A:PHE24 4.2 27.0 1.0 CZ A:PHE21 4.3 27.5 1.0 CB A:LEU100 4.3 29.5 1.0 CG A:LEU100 4.5 29.8 1.0 CZ A:PHE24 4.5 28.1 1.0 C3C A:FDE201 4.5 41.4 1.0 CD1 A:LEU100 4.6 30.1 1.0 C3 A:MWJ202 4.7 48.8 0.9 CD2 A:PHE24 4.8 26.3 1.0 CD1 A:PHE21 4.9 26.6 1.0 O A:ASN96 4.9 34.4 1.0 CZ A:PHE35 4.9 32.6 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromo-Ortho-Cresol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br202 b:52.6 occ:0.80 BR1 B:MWJ202 0.0 52.6 0.8 C6 B:MWJ202 1.9 49.8 0.8 C7 B:MWJ202 2.8 48.4 0.8 C5 B:MWJ202 2.8 48.7 0.8 CD2 B:LEU100 3.4 30.3 1.0 CMF B:FDE201 3.5 59.7 0.5 CE1 B:PHE21 3.7 33.5 1.0 C4 B:MWJ202 4.1 48.9 0.8 C2 B:MWJ202 4.1 48.6 0.8 CZ B:PHE21 4.2 33.7 1.0 C2B B:FDE201 4.2 30.7 0.5 CG B:LEU100 4.4 31.4 1.0 CG1 B:VAL59 4.4 28.7 1.0 CD1 B:LEU100 4.5 32.6 1.0 CE2 B:PHE24 4.5 28.9 1.0 C3C B:FDE201 4.5 59.4 0.5 CB B:LEU100 4.6 30.8 1.0 C3 B:MWJ202 4.7 49.7 0.8 CD1 B:PHE21 4.8 32.5 1.0 CZ B:PHE24 4.9 27.5 1.0

A.H.Mcguire, A.R.Petit, J.Kang, T.Malewschik, V.De Serrano, L.M.Carey, R.A.Ghiladi. Nonnative Heme Incorporation Into Multifunctional Globin Increases Peroxygenase Activity An Order and Magnitude Compared to Native Enzyme To Be Published.