Chlorine in PDB 3fob: Crystal Structure of Bromoperoxidase From Bacillus Anthracis

The structure of Crystal Structure of Bromoperoxidase From Bacillus Anthracis, PDB code: 3fob was solved by J.Osipiuk, M.Gu, J.Stam, W.F.Anderson, A.Joachimiak, Center For Structuralgenomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.50 / 1.74
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.037, 48.326, 101.932, 90.00, 94.05, 90.00
R / Rfree (%)	16.4 / 19.5

The structure of Crystal Structure of Bromoperoxidase From Bacillus Anthracis also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Bromoperoxidase From Bacillus Anthracis (pdb code 3fob). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Bromoperoxidase From Bacillus Anthracis, PDB code: 3fob:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Bromoperoxidase From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Bromoperoxidase From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:23.1 occ:1.00 OG A:SER99 2.9 19.7 1.0 O A:HOH326 3.0 24.8 1.0 N A:MSE100 3.1 16.1 1.0 N A:TRP33 3.2 17.5 1.0 CB A:TRP33 3.3 18.1 1.0 CB A:SER99 3.3 16.8 1.0 CB A:MSE100 3.4 14.8 1.0 CG A:MSE100 3.7 16.3 1.0 CA A:MSE100 3.8 15.6 1.0 CA A:TRP33 3.9 16.8 1.0 C A:SER99 4.1 16.3 1.0 CD2 A:PHE205 4.2 21.8 1.0 C A:GLY32 4.2 16.3 1.0 CA A:GLY32 4.2 17.1 1.0 O A:TRP33 4.3 17.2 1.0 CA A:SER99 4.3 16.2 1.0 CE2 A:PHE205 4.3 17.7 1.0 CG A:TRP33 4.5 14.5 1.0 SE A:MSE100 4.6 19.1 0.7 C A:TRP33 4.6 17.6 1.0 CG A:PHE205 4.6 19.9 1.0 CG1 A:VAL126 4.6 16.1 1.0 CZ A:PHE205 4.8 22.0 1.0 NE2 A:HIS258 4.9 20.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Bromoperoxidase From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Bromoperoxidase From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.8 occ:1.00 OG B:SER99 2.9 17.1 1.0 O B:HOH322 3.1 24.0 1.0 N B:MSE100 3.1 17.3 1.0 N B:TRP33 3.2 17.2 1.0 CB B:TRP33 3.3 17.8 1.0 CB B:MSE100 3.4 16.4 1.0 CB B:SER99 3.4 18.2 1.0 CG B:MSE100 3.5 17.5 1.0 CA B:MSE100 3.8 16.5 1.0 CA B:TRP33 3.9 18.0 1.0 C B:SER99 4.1 16.6 1.0 CA B:GLY32 4.1 16.8 1.0 C B:GLY32 4.1 17.6 1.0 CD2 B:PHE205 4.2 19.6 1.0 O B:TRP33 4.2 18.5 1.0 CA B:SER99 4.3 16.0 1.0 CE2 B:PHE205 4.4 19.3 1.0 CG B:PHE205 4.4 19.5 1.0 SE B:MSE100 4.5 19.1 0.7 C B:TRP33 4.6 17.9 1.0 CG B:TRP33 4.6 17.6 1.0 CG1 B:VAL126 4.7 16.4 1.0 CB B:PHE205 4.8 20.1 1.0 CZ B:PHE205 4.9 21.9 1.0 CD1 B:PHE205 4.9 20.1 1.0 NE2 B:HIS258 4.9 21.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Bromoperoxidase From Bacillus Anthracis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Bromoperoxidase From Bacillus Anthracis within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:24.1 occ:1.00 OG C:SER99 3.0 19.4 1.0 O C:HOH343 3.0 27.2 1.0 N C:MSE100 3.1 17.5 1.0 N C:TRP33 3.2 17.9 1.0 CB C:TRP33 3.4 17.3 1.0 CB C:MSE100 3.4 16.0 1.0 CB C:SER99 3.4 18.0 1.0 CG C:MSE100 3.7 18.7 1.0 CA C:MSE100 3.8 17.3 1.0 CA C:TRP33 3.9 17.3 1.0 C C:SER99 4.1 17.5 1.0 CD2 C:PHE205 4.1 19.4 1.0 CA C:GLY32 4.1 16.9 1.0 C C:GLY32 4.1 17.0 1.0 O C:TRP33 4.3 17.2 1.0 CE2 C:PHE205 4.3 20.1 1.0 CA C:SER99 4.3 16.4 1.0 CG C:PHE205 4.5 19.1 1.0 SE C:MSE100 4.6 19.2 0.7 CG C:TRP33 4.6 13.9 1.0 C C:TRP33 4.6 18.2 1.0 CG1 C:VAL126 4.7 19.6 1.0 NE2 C:HIS258 4.8 23.9 1.0 CZ C:PHE205 4.8 21.7 1.0 CB C:PHE205 4.9 18.2 1.0 CD1 C:PHE205 4.9 21.0 1.0

J.Osipiuk, M.Gu, J.Stam, W.F.Anderson, A.Joachimiak. X-Ray Crystal Structure of Bromoperoxidase From Bacillus Anthracis. To Be Published.