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Bromine in PDB 6vdr: Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromophenol

Protein crystallography data

The structure of Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromophenol, PDB code: 6vdr 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) 37.28 / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.401, 67.641, 67.646, 90, 90, 90
R / Rfree (%) 20.4 / 25

Other elements in 6vdr:

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

Iron (Fe) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Dehaloperoxidase B in Complex with Cofactor Iron(III) Deuteroporphyrin IX and Substrate 4-Bromophenol (pdb code 6vdr). 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-Bromophenol, PDB code: 6vdr:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6vdr

Go back to Bromine Binding Sites List in 6vdr
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-Bromophenol


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-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br202

b:45.3
occ:1.00
BR4 A:BML202 0.0 45.3 1.0
C4 A:BML202 1.9 45.9 1.0
C3 A:BML202 2.8 43.2 1.0
C5 A:BML202 2.9 43.5 1.0
CMF A:FDE201 3.3 35.5 1.0
CE1 A:PHE21 3.8 36.0 1.0
CD2 A:LEU100 3.9 28.6 1.0
C2 A:BML202 4.1 46.1 1.0
CE2 A:PHE24 4.1 24.0 1.0
C6 A:BML202 4.1 44.0 1.0
CZ A:PHE24 4.3 23.3 1.0
CZ A:PHE21 4.3 36.0 1.0
C3C A:FDE201 4.4 29.4 1.0
CB A:LEU100 4.5 24.8 1.0
CG A:LEU100 4.6 27.3 1.0
C1 A:BML202 4.7 46.9 1.0
CE1 A:PHE97 4.7 29.7 0.5
CZ A:PHE35 4.7 33.8 1.0
CD1 A:LEU100 4.7 27.6 1.0
O A:ASN96 4.9 27.7 1.0
CD1 A:PHE21 4.9 33.8 1.0
CD1 A:PHE97 4.9 29.6 0.5
CG1 A:VAL59 4.9 24.7 1.0
CD2 A:PHE24 4.9 20.7 1.0

Bromine binding site 2 out of 2 in 6vdr

Go back to Bromine Binding Sites List in 6vdr
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-Bromophenol


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-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br204

b:46.0
occ:1.00
BR4 B:BML204 0.0 46.0 1.0
C4 B:BML204 1.9 49.6 1.0
C5 B:BML204 2.8 46.0 1.0
C3 B:BML204 2.8 46.6 1.0
CMF B:FDE201 3.4 35.8 1.0
CD2 B:LEU100 3.8 30.2 1.0
CE1 B:PHE21 3.8 34.8 1.0
CE2 B:PHE24 4.1 25.0 1.0
C6 B:BML204 4.1 48.6 1.0
C2 B:BML204 4.1 47.4 1.0
CZ B:PHE24 4.2 24.6 1.0
CZ B:PHE21 4.3 34.8 1.0
CB B:LEU100 4.5 24.1 1.0
C3C B:FDE201 4.5 28.7 1.0
CG B:LEU100 4.5 27.8 1.0
C1 B:BML204 4.7 50.0 1.0
CD1 B:LEU100 4.7 30.4 1.0
CZ B:PHE35 4.8 34.0 1.0
CD1 B:PHE21 4.9 32.3 1.0
CD2 B:PHE24 4.9 22.1 1.0
O B:ASN96 4.9 27.2 0.5
O B:ASN96 4.9 26.9 0.5
CG1 B:VAL59 5.0 23.1 1.0
CE1 B:PHE97 5.0 29.9 1.0

Reference:

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.
Page generated: Thu Jul 11 03:00:34 2024

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