Chlorine in PDB 3h1n: Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50

The structure of Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50, PDB code: 3h1n was solved by K.Tan, X.Xu, H.Cui, A.Savchenko, A.M.Edwards, A.Joachimiak, Midwest Centerfor Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.46 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.949, 87.115, 91.372, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 22.3

The binding sites of Chlorine atom in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 (pdb code 3h1n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50, PDB code: 3h1n:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50


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 Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl234 b:24.1 occ:1.00 O A:HOH272 3.2 12.1 1.0 N A:GLY13 3.2 13.5 1.0 O A:HOH256 3.2 15.0 1.0 N A:ILE223 3.3 12.5 1.0 CA A:GLY13 3.7 12.3 1.0 N A:PHE224 3.7 10.9 1.0 CD1 A:PHE219 3.8 10.5 1.0 CA A:GLY222 3.9 13.9 1.0 CB A:ILE223 3.9 12.0 1.0 C A:GLY222 4.0 13.4 1.0 CD2 A:PHE224 4.0 12.7 1.0 CA A:ILE223 4.0 12.2 1.0 CD A:PRO12 4.1 15.6 1.0 CB A:PRO12 4.2 14.6 1.0 CE1 A:PHE219 4.2 10.4 1.0 CG A:PRO12 4.2 15.2 1.0 C A:PRO12 4.3 14.0 1.0 CG1 A:ILE223 4.4 13.1 1.0 C A:ILE223 4.4 11.9 1.0 N A:PRO12 4.4 15.7 1.0 CB A:PHE224 4.6 10.9 1.0 N A:GLY222 4.6 14.3 1.0 CA A:PRO12 4.6 14.9 1.0 CA A:PHE224 4.6 11.2 1.0 C A:GLY13 4.6 12.7 1.0 CD1 A:ILE223 4.7 12.5 1.0 O A:PHE224 4.7 10.3 1.0 CG2 A:ILE11 4.7 16.2 0.5 O A:GLY13 4.8 12.5 1.0 CG1 A:ILE11 4.8 16.8 0.5 CG A:PHE224 4.8 12.2 1.0 CB A:ILE11 4.9 16.4 0.5 CE2 A:PHE224 4.9 13.2 1.0 CG A:PHE219 5.0 11.1 1.0 CG1 A:ILE11 5.0 15.7 0.5

Chlorine binding site 2 out of 6 in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50


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 Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl235 b:43.4 occ:1.00 NH1 B:ARG128 2.9 12.2 1.0 CB A:ASP124 3.4 13.5 1.0 N A:ASP124 3.4 12.9 1.0 CA A:GLN122 3.5 13.4 1.0 O A:ASP121 3.5 14.7 1.0 C A:GLN122 3.6 13.4 1.0 NH2 B:ARG128 3.6 11.2 1.0 N A:VAL125 3.6 11.3 1.0 CZ B:ARG128 3.7 11.2 1.0 CA A:ASP124 3.8 12.7 1.0 CG2 A:VAL125 3.8 8.7 1.0 N A:GLN123 3.9 13.1 1.0 O A:GLN122 4.0 13.9 1.0 CG A:ASP124 4.0 15.2 1.0 C A:ASP121 4.1 14.6 1.0 N A:GLN122 4.2 13.7 1.0 C A:ASP124 4.2 12.5 1.0 OD2 A:ASP124 4.3 18.5 1.0 O A:HOH291 4.3 29.5 1.0 C A:GLN123 4.4 12.8 1.0 CB A:VAL125 4.5 9.9 1.0 CB A:GLN122 4.6 13.1 1.0 OD1 A:ASP124 4.7 16.4 1.0 CA A:VAL125 4.7 9.8 1.0 CA A:GLN123 4.8 13.2 1.0 O A:HOH407 4.9 39.1 1.0 O B:HOH429 5.0 19.9 1.0 NE B:ARG128 5.0 9.0 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50


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 Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl234 b:23.7 occ:1.00 O B:HOH260 3.1 8.1 1.0 N B:GLY13 3.2 10.6 1.0 O B:HOH336 3.2 18.6 1.0 N B:ILE223 3.3 12.8 1.0 CA B:GLY13 3.7 10.6 1.0 N B:PHE224 3.7 10.8 1.0 CD B:PRO12 3.8 13.0 1.0 CD1 B:PHE219 3.9 10.4 1.0 CB B:ILE223 3.9 12.7 1.0 CA B:GLY222 4.0 14.0 1.0 CD2 B:PHE224 4.0 10.5 1.0 CA B:ILE223 4.0 12.2 1.0 C B:GLY222 4.1 13.4 1.0 N B:PRO12 4.2 12.6 1.0 CB B:PRO12 4.2 12.2 1.0 C B:PRO12 4.3 11.1 1.0 CG B:PRO12 4.3 12.2 1.0 C B:ILE223 4.4 11.9 1.0 CE1 B:PHE219 4.4 10.1 1.0 CA B:PRO12 4.5 11.8 1.0 CG1 B:ILE223 4.6 13.3 1.0 CB B:PHE224 4.6 11.2 1.0 CA B:PHE224 4.7 11.0 1.0 C B:GLY13 4.7 11.1 1.0 CB B:ILE11 4.7 14.3 1.0 N B:GLY222 4.7 14.6 1.0 CG B:PHE224 4.8 11.4 1.0 O B:PHE224 4.8 10.2 1.0 O B:GLY13 4.8 11.4 1.0 CE2 B:PHE224 4.9 11.3 1.0 CG B:PHE219 5.0 11.4 1.0 CD1 B:ILE223 5.0 14.8 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl235 b:39.1 occ:1.00 O B:HOH362 2.2 21.2 1.0 NH1 A:ARG128 3.1 12.5 1.0 N B:ASP124 3.4 11.1 1.0 CA B:GLN122 3.4 11.3 1.0 CB B:ASP124 3.4 11.8 1.0 C B:GLN122 3.5 11.0 1.0 O B:ASP121 3.6 12.5 1.0 N B:VAL125 3.7 9.7 1.0 N B:GLN123 3.7 10.9 1.0 NH2 A:ARG128 3.8 12.2 1.0 CA B:ASP124 3.8 11.1 1.0 CG2 B:VAL125 3.8 7.3 1.0 CG B:ASP124 3.9 13.9 1.0 OD2 B:ASP124 3.9 18.5 1.0 CZ A:ARG128 3.9 12.5 1.0 O B:GLN122 3.9 10.4 1.0 N B:GLN122 4.1 11.8 1.0 C B:ASP121 4.1 12.8 1.0 O B:HOH375 4.2 27.7 1.0 C B:ASP124 4.3 10.8 1.0 C B:GLN123 4.3 11.2 1.0 CB B:GLN122 4.5 10.8 1.0 CB B:VAL125 4.5 8.8 1.0 CA B:GLN123 4.6 11.4 1.0 CA B:VAL125 4.7 8.6 1.0 O B:HOH427 4.7 22.9 1.0 OD1 B:ASP124 4.7 17.2 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl236 b:51.3 occ:1.00 CE1 B:HIS189 3.1 6.9 1.0 NE B:ARG190 3.1 10.1 1.0 O B:HOH331 3.2 13.7 1.0 NH2 B:ARG190 3.4 9.9 1.0 CZ B:ARG190 3.7 11.1 1.0 NE2 B:HIS189 3.8 9.4 1.0 O B:THR186 3.9 10.0 1.0 CG2 B:THR186 4.2 9.3 1.0 CG B:ARG190 4.2 8.0 1.0 CD B:ARG190 4.2 9.0 1.0 ND1 B:HIS189 4.2 9.2 1.0 C B:THR186 4.8 10.2 1.0 O B:HOH240 4.8 13.6 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl237 b:59.5 occ:1.00 N B:THR50 3.3 17.9 1.0 N B:ASP49 3.4 23.9 1.0 N B:ARG48 3.4 27.5 1.0 C B:ARG47 3.5 28.4 1.0 CG B:ARG47 3.6 30.1 1.0 OG1 B:THR64 3.6 10.5 1.0 CA B:ARG47 3.7 28.6 1.0 OG1 B:THR50 3.9 15.8 1.0 O B:THR50 4.0 14.3 1.0 C B:THR50 4.0 14.7 1.0 CB B:ARG47 4.0 28.9 1.0 CA B:ASP49 4.1 22.3 1.0 CB B:THR64 4.1 9.4 1.0 O B:ARG47 4.1 28.7 1.0 CB B:ASP49 4.1 23.2 1.0 C B:ARG48 4.1 25.5 1.0 O B:HOH365 4.2 30.9 1.0 CA B:THR50 4.2 16.1 1.0 C B:ASP49 4.2 20.4 1.0 CA B:ARG48 4.3 26.9 1.0 NE B:ARG47 4.4 31.8 1.0 N B:PRO51 4.6 13.7 1.0 CD B:ARG47 4.7 30.1 1.0 CB B:THR50 4.7 15.9 1.0 CG2 B:THR64 4.8 9.7 1.0

K.Tan, X.Xu, H.Cui, A.Savchenko, A.M.Edwards, A.Joachimiak. The Crystal Structure of Probable Glutathione S-Transferase From Bordetella Bronchiseptica RB50 To Be Published.