Bromine in PDB 2j18: Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set)

All present enzymatic activity of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set):
1.11.1.10;

The structure of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set), PDB code: 2j18 was solved by T.Beitlich, K.Kuhnel, C.Schulze-Briese, R.L.Shoeman, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	57.730, 150.460, 100.750, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 20.6

The structure of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Iron	(Fe)	1 atom

The binding sites of Bromine atom in the Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) (pdb code 2j18). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set), PDB code: 2j18:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1318 b:26.7 occ:0.60 O A:HOH2224 3.0 25.9 1.0 N A:ALA265 3.3 15.3 1.0 O A:HOH2225 3.6 13.1 1.0 CA A:GLY264 3.7 16.1 1.0 CG A:PRO178 3.9 11.0 1.0 CD A:PRO178 3.9 10.1 1.0 CB A:LYS177 4.0 10.7 1.0 C A:GLY264 4.0 15.6 1.0 CB A:ALA265 4.1 16.0 1.0 CD A:LYS177 4.2 14.2 1.0 CE A:LYS177 4.3 16.4 1.0 CA A:ALA265 4.3 15.6 1.0 O A:HOH2220 4.6 28.7 1.0 O A:PRO263 4.6 16.2 1.0 CG A:LYS177 4.7 11.9 1.0 N A:PRO178 4.8 10.5 1.0 NZ A:LYS177 4.8 15.4 1.0 N A:GLY264 5.0 16.7 1.0

Bromine binding site 2 out of 3 in the Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1319 b:16.0 occ:0.90 O A:HOH2169 3.3 11.3 1.0 O A:HOH2166 3.3 17.9 1.0 NE2 A:GLN116 3.7 11.8 1.0 CA A:GLY117 3.9 12.0 1.0 CG A:GLN116 4.0 10.3 1.0 CD1 A:LEU167 4.1 12.7 1.0 CD2 A:LEU167 4.1 12.6 1.0 N A:GLY117 4.3 11.8 1.0 CD A:GLN116 4.4 10.5 1.0 CG A:LEU167 4.5 12.1 1.0 CB A:LEU167 4.5 11.8 1.0 C A:GLN116 4.6 10.7 1.0 O A:GLN116 4.7 10.8 1.0 O A:HOH2168 4.8 19.6 1.0

Bromine binding site 3 out of 3 in the Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Chloroperoxidase Mixture of Ferric and Ferrous States (Low Dose Data Set) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:22.3 occ:0.40 O A:HOH2064 2.6 34.0 1.0 O A:HOH2342 3.0 30.5 1.0 ND2 A:ASN93 3.1 10.2 1.0 NE A:ARG46 3.2 8.6 1.0 O7 A:NAG1302 3.3 14.3 1.0 O A:HOH2339 3.4 27.4 1.0 CD A:ARG46 3.6 8.1 1.0 CB A:ASN93 3.9 8.5 1.0 CG A:ASN93 4.0 9.1 1.0 C1 A:NAG1302 4.0 11.1 1.0 CG1 A:VAL92 4.0 11.2 1.0 CG A:ARG46 4.0 9.4 1.0 O A:VAL92 4.1 8.2 1.0 C2 A:NAG1302 4.1 12.1 1.0 O5 A:NAG1302 4.2 11.2 1.0 O A:HOH2149 4.3 21.3 1.0 CZ A:ARG46 4.4 9.1 1.0 C7 A:NAG1302 4.4 13.5 1.0 NH2 A:ARG46 4.6 10.7 1.0 C A:VAL92 4.7 8.5 1.0 N2 A:NAG1302 4.7 12.0 1.0 CB A:ARG46 5.0 7.8 1.0 O A:HOH2340 5.0 29.1 1.0

T.Beitlich, K.Kuhnel, C.Schulze-Briese, R.L.Shoeman, I.Schlichting. Cryoradiolytic Reduction of Crystalline Heme Proteins: Analysis By Uv-Vis Spectroscopy and X- Ray Crystallography J.Synchrotron Radiat. V. 14 11 2007.
ISSN: ISSN 0909-0495
PubMed: 17211068
DOI: 10.1107/S0909049506049806