Chlorine in PDB 3isa: Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis

The structure of Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis, PDB code: 3isa was solved by Y.Patskovsky, V.Malashkevich, R.Toro, R.Foti, M.Dickey, S.Miller, J.M.Sauder, S.K.Burley, S.C.Almo, New York Sgx Research Center Forstructural Genomics (Nysgxrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.76
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	203.837, 120.825, 78.577, 90.00, 110.37, 90.00
R / Rfree (%)	16.6 / 20.8

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>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 43;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis (pdb code 3isa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 43 binding sites of Chlorine where determined in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis, PDB code: 3isa:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


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 Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl256 b:30.1 occ:1.00 O A:HOH458 2.9 27.2 1.0 N A:GLY136 3.0 21.9 1.0 O A:HOH622 3.3 28.6 1.0 CA A:GLY136 3.4 24.1 1.0 O A:HOH275 3.6 24.2 1.0 CA A:GLY112 3.7 20.3 1.0 C A:MET134 3.8 26.8 1.0 N A:PRO135 3.8 26.5 1.0 CA A:MET134 3.8 20.5 1.0 CB A:MET134 3.8 19.5 1.0 CD A:PRO135 3.9 29.6 1.0 O A:HOH1398 3.9 42.5 1.0 C A:PRO135 4.2 25.0 1.0 O A:MET134 4.3 26.9 1.0 C A:GLY112 4.4 19.8 1.0 CD2 A:LEU141 4.4 20.1 1.0 CG A:MET134 4.5 25.1 1.0 CA A:PRO135 4.6 27.3 1.0 C A:GLY136 4.6 20.8 1.0 N A:GLY112 4.7 21.0 1.0 OD2 A:ASP116 4.7 24.9 1.0 N A:LEU137 4.8 19.9 1.0 CG A:PRO135 4.8 27.4 1.0 N A:ALA113 4.9 18.7 1.0 O A:GLY112 4.9 18.6 1.0 CL A:CL257 4.9 27.7 1.0 O A:LEU143 4.9 21.2 1.0

Chlorine binding site 2 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


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 Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl257 b:27.7 occ:1.00 O A:HOH265 3.0 45.4 1.0 O A:HOH622 3.0 28.6 1.0 N A:PHE68 3.1 18.6 1.0 N A:ALA113 3.1 18.7 1.0 CB A:PHE68 3.4 20.6 1.0 CA A:GLY112 3.6 20.3 1.0 CB A:ALA113 3.8 18.9 1.0 C A:GLY112 3.8 19.8 1.0 CA A:PHE68 3.9 18.8 1.0 O A:HOH1011 3.9 39.2 1.0 C A:GLY67 4.0 22.7 1.0 CA A:GLY67 4.0 17.9 1.0 CA A:ALA113 4.1 18.4 1.0 N A:GLY112 4.7 21.0 1.0 CE A:MET85 4.7 24.1 1.0 CG A:PHE68 4.8 20.1 1.0 O A:PHE111 4.8 18.1 1.0 CD2 A:LEU143 4.8 18.7 1.0 CL A:CL256 4.9 30.1 1.0 O A:ALA66 4.9 20.5 1.0 CE2 A:PHE70 4.9 30.7 1.0 O A:PHE68 4.9 21.8 1.0 C A:PHE68 5.0 19.4 1.0

Chlorine binding site 3 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


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 Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl258 b:31.8 occ:1.00 NH2 D:ARG211 2.7 19.8 0.5 O A:HOH339 3.0 21.3 1.0 NH1 A:ARG227 3.2 21.6 1.0 O A:HOH371 3.6 30.9 1.0 CA A:ALA224 3.6 15.9 1.0 CZ D:ARG211 3.7 21.8 0.5 CB A:ALA224 3.8 17.2 1.0 NH1 D:ARG211 3.9 32.2 0.5 CD A:ARG227 3.9 18.3 1.0 CZ A:ARG227 4.3 21.1 1.0 O D:HOH1412 4.3 42.7 1.0 N A:ALA224 4.4 17.9 1.0 O C:HOH1774 4.4 43.0 1.0 CB A:ARG227 4.5 19.1 1.0 CG A:ARG227 4.5 19.2 1.0 NE A:ARG227 4.6 23.0 1.0 O A:ALA224 4.7 17.4 1.0 C A:ALA224 4.7 18.7 1.0 NH1 D:ARG211 4.7 28.5 0.5 O A:ALA223 4.8 16.4 1.0 CG2 D:THR208 4.8 24.8 1.0 C A:ALA223 4.8 17.6 1.0 O D:HOH593 4.9 28.9 1.0 NE D:ARG211 4.9 35.4 0.5

Chlorine binding site 4 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


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 Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl259 b:29.5 occ:1.00 NH2 A:ARG211 3.0 31.0 0.5 O F:HOH327 3.1 19.5 1.0 NH1 F:ARG227 3.2 21.4 1.0 CA F:ALA224 3.7 16.6 1.0 O E:HOH426 3.8 29.4 1.0 CD F:ARG227 3.8 22.6 1.0 CZ A:ARG211 3.9 24.3 0.5 NH1 A:ARG211 3.9 29.8 0.5 CB F:ALA224 4.0 16.0 1.0 CZ F:ARG227 4.3 19.4 1.0 N F:ALA224 4.4 15.9 1.0 CB F:ARG227 4.4 15.5 1.0 O E:HOH1571 4.5 44.0 1.0 NE F:ARG227 4.5 22.5 1.0 CG F:ARG227 4.5 21.2 1.0 O F:ALA224 4.7 15.8 1.0 C F:ALA224 4.7 18.5 1.0 O F:ALA223 4.8 12.7 1.0 CG2 A:THR208 4.9 24.9 1.0 C F:ALA223 4.9 13.4 1.0 O F:HOH320 4.9 25.3 1.0 NH1 A:ARG211 4.9 33.6 0.5

Chlorine binding site 5 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


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 Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl260 b:39.6 occ:1.00 O A:HOH1185 3.0 42.3 1.0 N A:GLU27 3.3 30.7 1.0 C A:ARG25 3.5 25.0 1.0 CB A:GLU27 3.5 38.4 1.0 CA A:ARG25 3.5 22.1 1.0 N A:PRO26 3.7 27.9 1.0 CG A:GLU27 3.8 56.7 1.0 CD A:PRO26 3.8 26.6 1.0 CA A:GLU27 3.8 36.2 1.0 O A:ARG25 3.9 25.9 1.0 N A:LYS28 4.0 29.4 1.0 CB A:ARG25 4.0 19.9 1.0 CG A:LYS28 4.2 41.8 0.5 C A:GLU27 4.2 36.6 1.0 C A:PRO26 4.4 34.4 1.0 CG A:PRO26 4.5 27.5 1.0 CA A:PRO26 4.6 30.9 1.0 O A:HOH1231 4.6 43.7 1.0 O A:SER24 4.7 23.7 1.0 N A:ARG25 4.7 20.1 1.0 CG A:LYS28 4.8 29.6 0.5 CB A:LYS28 4.8 29.2 0.5 CG A:ARG25 4.8 21.0 1.0 CB A:LYS28 4.9 33.1 0.5 CD A:LYS28 5.0 52.6 0.5

Chlorine binding site 6 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


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 Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl261 b:32.9 occ:1.00 O A:HOH736 3.0 36.0 1.0 O A:HOH267 3.1 47.4 1.0 O A:HOH370 3.2 23.4 1.0 N A:ALA34 3.2 16.9 1.0 CZ A:ARG84 3.5 26.1 1.0 NH1 A:ARG84 3.6 21.6 1.0 CB A:ALA34 3.6 21.1 1.0 NE A:ARG84 3.7 19.3 1.0 NE2 A:GLN76 3.8 29.1 0.5 NH2 A:ARG84 3.9 19.2 1.0 CA A:ALA34 4.0 19.8 1.0 CD A:ARG84 4.1 22.4 1.0 CA A:SER33 4.1 21.3 1.0 CB A:SER33 4.1 20.9 1.0 C A:SER33 4.2 21.7 1.0 NE2 A:GLN76 4.5 32.5 0.5 OE1 A:GLN76 4.6 27.1 0.5 CD A:GLN76 4.7 29.5 0.5 OE1 A:GLN76 4.7 24.6 0.5 O A:HOH952 4.8 35.6 1.0 CD A:GLN76 4.8 35.2 0.5 O A:HOH1313 5.0 45.7 1.0 N A:GLU35 5.0 24.6 1.0

Chlorine binding site 7 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl262 b:30.5 occ:1.00 O A:HOH484 3.0 29.4 1.0 O C:HOH614 3.1 33.1 1.0 N A:ALA220 3.1 17.7 1.0 O A:HOH299 3.3 22.9 1.0 CA A:HIS217 3.5 20.5 1.0 C A:HIS217 3.5 17.5 1.0 N A:ASP219 3.5 14.8 1.0 CB A:ASP219 3.6 19.7 1.0 CB A:ALA220 3.7 21.8 1.0 O A:HIS217 3.8 17.0 1.0 O A:HOH1377 3.9 59.6 1.0 CA A:ASP219 3.9 19.0 1.0 C A:ASP219 3.9 20.3 1.0 N A:ASP218 4.0 14.8 1.0 CA A:ALA220 4.0 17.7 1.0 CB A:HIS217 4.1 20.0 1.0 O A:HOH974 4.4 34.6 1.0 C A:ASP218 4.4 17.4 1.0 O A:ASP216 4.4 21.9 1.0 O A:HOH268 4.5 45.3 1.0 N A:HIS217 4.7 16.1 1.0 CG A:ASP219 4.8 25.3 1.0 CA A:ASP218 4.8 16.3 1.0 C A:ASP216 5.0 23.9 1.0

Chlorine binding site 8 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl263 b:35.5 occ:1.00 OG1 A:THR127 2.9 27.8 1.0 N A:GLY108 3.1 23.1 1.0 O A:HOH1622 3.3 48.0 1.0 OE1 A:GLU129 3.7 36.5 1.0 CB A:HIS107 3.7 21.5 1.0 CB A:THR127 3.8 26.0 1.0 CB A:GLU129 3.9 36.8 1.0 O A:HOH692 3.9 32.1 1.0 CA A:GLY108 3.9 20.6 1.0 CA A:HIS107 4.1 21.8 1.0 C A:HIS107 4.1 24.1 1.0 C A:GLU129 4.1 28.8 1.0 N A:ALA130 4.2 25.3 1.0 CG2 A:THR127 4.3 21.9 1.0 O A:GLU129 4.3 28.3 1.0 CA A:GLU129 4.4 31.0 1.0 CA A:ALA130 4.6 23.2 1.0 CG A:HIS107 4.6 27.8 1.0 CD A:GLU129 4.6 64.0 1.0 CD2 A:HIS107 4.8 23.0 1.0 CG A:GLU129 4.8 46.4 1.0 N A:GLU129 4.8 27.4 1.0 O A:HOH1288 4.9 50.0 1.0

Chlorine binding site 9 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl256 b:27.2 occ:1.00 N B:ALA113 3.0 19.3 1.0 O B:HOH492 3.1 27.2 1.0 N B:PHE68 3.2 19.7 1.0 O B:HOH880 3.3 38.8 1.0 CB B:PHE68 3.5 20.4 1.0 CA B:GLY112 3.6 19.6 1.0 CB B:ALA113 3.8 18.2 1.0 C B:GLY112 3.8 19.9 1.0 CA B:PHE68 3.9 22.0 1.0 CA B:ALA113 4.0 18.5 1.0 CA B:GLY67 4.1 18.1 1.0 C B:GLY67 4.1 19.5 1.0 CE B:MET85 4.5 26.2 1.0 N B:GLY112 4.7 18.9 1.0 O B:PHE111 4.7 17.6 1.0 CD2 B:LEU143 4.8 17.3 1.0 CG B:PHE68 4.8 23.4 1.0 CZ B:PHE70 4.9 30.5 1.0 CE2 B:PHE70 4.9 33.5 1.0 CD2 B:LEU141 4.9 16.2 1.0 CL B:CL257 4.9 28.5 1.0

Chlorine binding site 10 out of 43 in the Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Putative Enoyl-Coa Hydratase/Isomerase From Bordetella Parapertussis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl257 b:28.5 occ:1.00 O B:HOH287 2.8 27.6 1.0 N B:GLY136 3.0 21.7 1.0 O B:HOH492 3.2 27.2 1.0 CA B:GLY136 3.4 24.0 1.0 O B:HOH292 3.5 21.5 1.0 CA B:GLY112 3.6 19.6 1.0 C B:MET134 3.7 22.8 1.0 N B:PRO135 3.7 20.9 1.0 CA B:MET134 3.7 19.1 1.0 CD B:PRO135 3.8 21.9 1.0 O B:HOH910 3.8 35.8 1.0 CB B:MET134 3.8 16.2 1.0 C B:PRO135 4.2 22.9 1.0 O B:MET134 4.3 24.9 1.0 C B:GLY112 4.3 19.9 1.0 CG B:MET134 4.4 21.6 1.0 C B:GLY136 4.5 19.5 1.0 CD2 B:LEU141 4.6 16.2 1.0 CA B:PRO135 4.6 21.7 1.0 OD2 B:ASP116 4.6 18.4 1.0 N B:GLY112 4.6 18.9 1.0 N B:LEU137 4.8 18.4 1.0 CG B:PRO135 4.8 23.3 1.0 O B:LEU143 4.8 18.8 1.0 N B:ALA113 4.9 19.3 1.0 O B:GLY112 4.9 13.2 1.0 CL B:CL256 4.9 27.2 1.0

Y.Patskovsky, V.Malashkevich, R.Toro, R.Foti, M.Dickey, S.Miller, J.M.Sauder, S.K.Burley, S.C.Almo. Crystal Structure of Enoyl-Coa Hydratase From Bordetella Parapertussis To Be Published.