Bromine in PDB 2wb9: Fasciola Hepatica Sigma Class Gst

All present enzymatic activity of Fasciola Hepatica Sigma Class Gst:
2.5.1.18;

The structure of Fasciola Hepatica Sigma Class Gst, PDB code: 2wb9 was solved by K.Line, M.N.Isupov, J.Lacourse, P.M.Brophy, J.A.Littlechild, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.02 / 1.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.728, 87.751, 93.781, 90.00, 90.00, 90.00
R / Rfree (%)	17.517 / 22.243

The binding sites of Bromine atom in the Fasciola Hepatica Sigma Class Gst (pdb code 2wb9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Fasciola Hepatica Sigma Class Gst, PDB code: 2wb9:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Fasciola Hepatica Sigma Class Gst within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1213 b:15.2 occ:0.50 BR A:BR1215 3.0 36.3 0.5 OG1 A:THR168 3.2 15.8 1.0 NH1 A:ARG206 3.4 21.1 1.0 NH2 A:ARG206 3.4 16.0 1.0 CE1 A:PHE164 3.5 15.5 1.0 CB A:THR168 3.7 15.2 1.0 CD1 A:PHE164 3.8 13.9 1.0 CA A:THR165 3.8 10.4 1.0 CZ A:ARG206 3.8 20.7 1.0 CG2 A:THR165 3.9 14.9 1.0 CG2 A:THR168 4.0 19.0 1.0 CB A:THR165 4.2 14.6 1.0 CG A:GLU18 4.5 17.3 1.0 N A:THR165 4.5 9.8 1.0 CD2 A:LEU203 4.6 17.4 1.0 O A:PHE164 4.6 16.0 1.0 CD1 A:LEU22 4.6 15.0 1.0 O A:THR165 4.7 13.6 1.0 CZ A:PHE164 4.7 15.3 1.0 C A:THR165 4.8 12.8 1.0 C A:PHE164 4.8 14.2 1.0 O A:HOH2031 4.9 42.0 1.0

Bromine binding site 2 out of 5 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Fasciola Hepatica Sigma Class Gst within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1214 b:35.4 occ:0.50 O A:HOH2202 2.3 42.0 1.0 OE1 A:GLN180 2.6 30.2 0.5 O A:HOH2194 3.1 39.8 1.0 O A:HOH2199 3.1 41.1 1.0 NZ A:LYS181 3.2 19.2 1.0 CD A:GLN180 3.3 30.3 0.5 O A:HOH2084 3.3 41.1 1.0 CG A:GLN180 3.8 15.1 0.5 CB A:GLN180 3.8 17.0 0.5 CD A:LYS181 4.0 20.5 1.0 CD1 A:PHE177 4.0 21.4 1.0 CE A:LYS181 4.1 20.6 1.0 CB A:GLN180 4.1 23.9 0.5 CA A:PHE177 4.1 18.9 1.0 O A:GLY176 4.3 22.6 1.0 NE2 A:GLN180 4.4 42.3 0.5 C A:GLY176 4.4 22.2 1.0 N A:PHE177 4.5 17.2 1.0 CG A:GLN180 4.5 22.5 0.5 CB A:PHE177 4.7 16.2 1.0 NZ A:LYS128 4.7 35.4 1.0 CG A:PHE177 4.8 21.7 1.0 CE1 A:PHE177 4.9 21.6 1.0 O A:PHE177 4.9 17.5 1.0

Bromine binding site 3 out of 5 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Fasciola Hepatica Sigma Class Gst within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1215 b:36.3 occ:0.50 BR A:BR1213 3.0 15.2 0.5 NH2 A:ARG14 3.2 21.4 1.0 O A:HOH2021 3.3 17.6 1.0 CD A:ARG14 3.5 17.9 1.0 CE1 A:HIS169 3.5 11.2 1.0 NE2 A:HIS169 3.8 19.5 1.0 CB A:ARG14 3.8 15.0 1.0 O A:THR165 4.0 13.6 1.0 CB A:THR165 4.0 14.6 1.0 CG A:GLU18 4.0 17.3 1.0 CG2 A:THR168 4.1 19.0 1.0 CZ A:ARG14 4.1 20.8 1.0 CB A:THR168 4.2 15.2 1.0 CA A:THR165 4.2 10.4 1.0 CG A:ARG14 4.2 12.9 1.0 ND1 A:HIS169 4.2 17.2 1.0 CB A:GLU18 4.2 14.2 1.0 NE A:ARG14 4.2 19.5 1.0 CG2 A:THR165 4.3 14.9 1.0 NH2 A:ARG206 4.4 16.0 1.0 C A:THR165 4.5 12.8 1.0 CD2 A:HIS169 4.5 12.2 1.0 NH1 A:ARG206 4.6 21.1 1.0 OG1 A:THR168 4.7 15.8 1.0 CG A:HIS169 4.8 9.4 1.0 CZ A:ARG206 4.8 20.7 1.0 CD A:GLU18 5.0 27.0 1.0

Bromine binding site 4 out of 5 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Fasciola Hepatica Sigma Class Gst within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1213 b:21.0 occ:0.50 OH B:TYR202 2.9 24.7 1.0 O B:HOH2250 3.0 38.3 1.0 CG B:GLU18 3.5 17.1 1.0 NH2 B:ARG206 3.5 17.0 1.0 CD B:ARG21 3.6 15.2 1.0 NH2 B:ARG21 3.6 16.3 1.0 CD B:ARG206 3.7 24.9 1.0 CZ B:TYR202 3.9 26.5 1.0 CG B:ARG14 3.9 19.4 1.0 CE2 B:TYR202 4.0 21.6 1.0 CB B:GLU18 4.1 13.7 1.0 CB B:ARG21 4.3 12.5 1.0 CA B:GLU18 4.3 10.9 1.0 CD B:GLU18 4.4 27.4 1.0 CZ B:ARG206 4.5 23.0 1.0 NE B:ARG21 4.5 12.4 1.0 CZ B:ARG21 4.5 14.2 1.0 NE B:ARG206 4.6 20.5 1.0 CG B:ARG21 4.6 12.3 1.0 CG B:ARG206 4.7 36.3 1.0 OE1 B:GLU18 4.8 45.5 1.0 CB B:ARG14 4.8 14.7 1.0 CA B:ARG14 4.8 13.3 1.0 CD B:ARG14 4.9 17.0 1.0 O B:GLU18 4.9 12.6 1.0 O B:HOH2254 5.0 50.1 1.0

Bromine binding site 5 out of 5 in the Fasciola Hepatica Sigma Class Gst


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Fasciola Hepatica Sigma Class Gst within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1214 b:27.2 occ:0.50 O B:HOH2061 2.8 20.0 1.0 O B:HOH2025 2.8 36.5 1.0 N B:MET38 3.4 19.4 1.0 CG B:MET38 3.6 26.9 0.5 CA B:THR37 3.7 17.7 1.0 CB B:MET38 4.0 20.3 0.5 C B:THR37 4.1 17.5 1.0 CB B:MET38 4.1 22.2 0.5 CB B:THR37 4.1 20.2 1.0 CA B:MET38 4.3 17.9 0.5 CA B:MET38 4.4 18.7 0.5 CB B:GLN12 4.4 19.8 1.0 CG2 B:THR37 4.4 24.9 1.0 O B:PHE36 4.6 14.9 1.0 CE1 B:PHE13 4.7 36.3 1.0 O B:HOH2064 4.9 30.0 1.0 N B:THR37 4.9 17.4 1.0

K.Line, M.N.Isupov, J.Lacourse, P.M.Brophy, J.A.Littlechild. The 1.6 Angstrom Crystal Structure of the Fasciola Hepatica Sigma Class Gst To Be Published.