Bromine in PDB 2civ: Chloroperoxidase Bromide Complex

All present enzymatic activity of Chloroperoxidase Bromide Complex:
1.11.1.10;

The structure of Chloroperoxidase Bromide Complex, PDB code: 2civ was solved by K.Kuhnel, W.Blankenfeldt, J.Terner, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 1.8
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	57.500, 150.800, 100.350, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.4

The structure of Chloroperoxidase Bromide Complex also contains other interesting chemical elements:

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

The binding sites of Bromine atom in the Chloroperoxidase Bromide Complex (pdb code 2civ). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Chloroperoxidase Bromide Complex, PDB code: 2civ:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Chloroperoxidase Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Chloroperoxidase Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1318 b:24.6 occ:0.60 O A:HOH2270 3.1 22.8 1.0 N A:ALA265 3.4 16.7 1.0 O A:HOH2271 3.6 14.1 1.0 CA A:GLY264 3.8 17.0 1.0 O A:HOH2339 3.8 48.0 1.0 CD A:PRO178 3.9 11.5 1.0 CG A:PRO178 3.9 12.4 1.0 CB A:LYS177 4.0 11.4 1.0 C A:GLY264 4.1 16.9 1.0 CB A:ALA265 4.2 17.1 1.0 CD A:LYS177 4.3 15.2 1.0 O A:HOH2135 4.3 42.2 1.0 CA A:ALA265 4.4 17.0 1.0 CE A:LYS177 4.5 16.7 1.0 O A:PRO263 4.6 17.6 1.0 N A:PRO178 4.7 11.3 1.0 O A:HOH2266 4.7 21.6 1.0 CG A:LYS177 4.8 12.2 1.0 NZ A:LYS177 4.9 17.2 1.0 CA A:LYS177 5.0 11.2 1.0

Bromine binding site 2 out of 5 in the Chloroperoxidase Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Chloroperoxidase Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1319 b:29.1 occ:0.30 O A:HOH2344 3.0 25.9 1.0 O A:HOH2347 3.0 24.4 1.0 N A:VAL268 3.5 15.7 1.0 O A:HOH2093 3.5 42.5 1.0 CA A:ALA267 3.8 15.7 1.0 O A:VAL268 3.9 15.8 1.0 CG1 A:ILE179 4.0 13.9 1.0 CB A:PRO178 4.0 12.0 1.0 CG2 A:VAL268 4.0 17.8 1.0 O A:HOH2268 4.1 24.1 1.0 C A:ALA267 4.2 15.7 1.0 CD1 A:ILE179 4.3 14.3 1.0 CB A:ALA267 4.3 15.0 1.0 CA A:VAL268 4.5 16.5 1.0 O A:GLU266 4.5 16.7 1.0 C A:VAL268 4.6 16.2 1.0 CG A:PRO178 4.6 12.4 1.0 CB A:VAL268 4.9 16.7 1.0 N A:ALA267 4.9 15.7 1.0 CD2 A:LEU270 4.9 18.7 1.0 N A:ILE179 5.0 11.2 1.0 O A:HOH2267 5.0 37.3 1.0

Bromine binding site 3 out of 5 in the Chloroperoxidase Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Chloroperoxidase Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:19.8 occ:0.90 O A:HOH2227 3.4 22.1 1.0 NE2 A:GLN116 3.6 13.8 1.0 CG A:GLN116 4.0 11.5 1.0 CA A:GLY117 4.0 13.4 1.0 CD1 A:LEU167 4.1 13.1 1.0 CD2 A:LEU167 4.1 12.7 1.0 CD A:GLN116 4.3 13.1 1.0 N A:GLY117 4.4 12.5 1.0 CG A:LEU167 4.5 13.1 1.0 CB A:LEU167 4.5 12.5 1.0 C A:GLN116 4.7 11.3 1.0 O A:GLN116 4.7 11.4 1.0 O A:HOH2202 4.8 24.9 1.0 O A:HOH2206 4.9 18.9 1.0

Bromine binding site 4 out of 5 in the Chloroperoxidase Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Chloroperoxidase Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1321 b:21.1 occ:0.20 O A:HOH2403 2.9 18.6 1.0 CB A:HIS222 3.4 11.9 1.0 CD2 A:LEU223 3.7 13.4 1.0 CG A:LEU223 3.8 11.9 1.0 CE2 A:TYR212 3.9 9.9 1.0 CG A:HIS222 4.2 12.6 1.0 CD2 A:HIS222 4.3 13.3 1.0 CD2 A:TYR212 4.3 10.3 1.0 C A:HIS222 4.3 11.8 1.0 O6 A:NAG1305 4.4 11.8 1.0 C4 A:NAG1305 4.4 11.1 1.0 O A:HIS222 4.5 12.8 1.0 CA A:HIS222 4.5 11.5 1.0 N A:LEU223 4.6 10.8 1.0 CD1 A:LEU223 4.6 11.2 1.0 O4 A:NAG1305 4.7 15.2 1.0 O3 A:NAG1305 4.8 12.4 1.0 O A:HOH2152 5.0 24.7 1.0 CZ A:TYR212 5.0 8.5 1.0

Bromine binding site 5 out of 5 in the Chloroperoxidase Bromide Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Chloroperoxidase Bromide Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1322 b:19.9 occ:0.40 O A:HOH2396 3.0 35.9 1.0 ND2 A:ASN93 3.2 11.3 1.0 NE A:ARG46 3.3 10.4 1.0 O A:HOH2398 3.3 25.4 1.0 O7 A:NAG1302 3.4 14.2 1.0 CD A:ARG46 3.6 10.1 1.0 CB A:ASN93 4.0 9.1 1.0 CG A:ASN93 4.0 9.8 1.0 C1 A:NAG1302 4.0 11.9 1.0 CG1 A:VAL92 4.1 11.3 1.0 CG A:ARG46 4.1 10.2 1.0 C2 A:NAG1302 4.2 13.4 1.0 O5 A:NAG1302 4.2 13.4 1.0 O A:VAL92 4.2 8.1 1.0 O A:HOH2189 4.4 21.7 1.0 CZ A:ARG46 4.4 12.0 1.0 C7 A:NAG1302 4.4 12.7 1.0 NH2 A:ARG46 4.7 11.8 1.0 N2 A:NAG1302 4.8 12.0 1.0 C A:VAL92 4.8 9.3 1.0

K.Kuhnel, W.Blankenfeldt, J.Terner, I.Schlichting. Crystal Structures of Chloroperoxidase with Its Bound Substrates and Complexed with Formate, Acetate, and Nitrate. J.Biol.Chem. V. 281 23990 2006.
ISSN: ISSN 0021-9258
PubMed: 16790441
DOI: 10.1074/JBC.M603166200