Chlorine in PDB 2i3d: Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens

The structure of Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens, PDB code: 2i3d was solved by J.Osipiuk, X.Xu, H.Zheng, A.Savchenko, A.Edwards, A.Joachimiak, Midwestcenter For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.50 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.549, 50.579, 54.844, 92.25, 115.17, 99.82
R / Rfree (%)	13.8 / 17.4

The structure of Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens (pdb code 2i3d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens, PDB code: 2i3d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens


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 Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:13.0 occ:1.00 O B:HOH832 2.9 39.9 1.0 N A:LYS158 3.2 12.8 1.0 N A:HIS190 3.3 11.4 1.0 CB A:ASN189 3.6 12.6 1.0 CB A:HIS190 3.6 11.2 1.0 N A:VAL159 3.9 14.1 1.0 OD1 A:ASP157 3.9 10.8 1.0 CA A:ASP157 4.0 13.3 1.0 CG2 A:VAL159 4.0 13.4 1.0 CA A:LYS158 4.1 14.7 1.0 CA A:HIS190 4.1 11.9 1.0 O A:ALA156 4.1 15.2 1.0 C A:ASP157 4.1 12.7 1.0 CB A:LYS158 4.1 15.5 1.0 CE2 A:PHE191 4.2 21.2 1.0 C A:ASN189 4.2 11.9 1.0 CA A:ASN189 4.2 12.6 1.0 CG A:ASN189 4.4 14.2 1.0 C A:LYS158 4.5 15.2 1.0 CD2 A:PHE191 4.6 18.0 1.0 O A:HOH746 4.6 30.2 1.0 CB A:VAL159 4.6 14.3 1.0 CG A:ASP157 4.6 13.4 1.0 ND2 A:ASN189 4.7 16.8 1.0 CG A:LYS158 4.8 18.2 1.0 NH1 B:ARG16 4.8 25.0 0.4 CB A:ASP157 4.9 13.1 1.0 CA A:VAL159 4.9 14.1 1.0 C A:ALA156 4.9 14.3 1.0 N A:ASP157 4.9 12.8 1.0 CG A:HIS190 5.0 11.8 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens


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 Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:20.0 occ:1.00 O A:HOH663 2.7 19.1 1.0 N A:ASP138 3.1 11.8 1.0 CE1 A:HIS77 3.4 24.4 1.0 CB A:ASP138 3.5 10.7 1.0 CZ2 A:TRP112 3.6 12.0 1.0 CA A:TYR137 3.7 11.8 1.0 C A:TYR137 3.9 11.6 1.0 CA A:ASP138 4.0 11.0 1.0 NE2 A:HIS77 4.1 24.1 1.0 CH2 A:TRP112 4.2 13.4 1.0 CD1 A:TYR137 4.2 12.0 1.0 CB A:TYR137 4.2 11.7 1.0 CE2 A:TRP112 4.3 11.9 1.0 ND1 A:HIS77 4.5 25.6 1.0 O A:THR136 4.5 11.2 1.0 NE1 A:TRP112 4.6 11.8 1.0 CG A:TYR137 4.7 11.7 1.0 O A:HOH804 4.8 31.2 1.0 O A:ASP138 4.8 11.3 1.0 N A:TYR137 4.9 11.2 1.0 C A:ASP138 4.9 11.2 1.0 CG A:ASP138 4.9 11.2 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens


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 Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl607 b:20.3 occ:1.00 O B:HOH647 3.1 20.0 1.0 O A:HOH634 3.1 17.3 1.0 O A:HOH730 3.2 28.3 1.0 N B:GLN44 3.4 13.7 1.0 O B:HOH816 3.5 32.7 1.0 N A:GLN44 3.5 13.2 1.0 CG B:GLN44 3.6 12.3 0.6 ND2 B:ASN43 3.7 17.1 0.6 ND2 B:ASN43 3.7 19.5 0.4 CG A:GLN44 3.8 14.5 0.5 OD1 A:ASN43 3.8 15.4 0.4 CA A:ASN43 4.1 14.6 0.6 CA B:ASN43 4.1 14.2 0.6 CB B:GLN44 4.1 11.9 0.6 CA A:ASN43 4.1 14.1 0.4 CA B:ASN43 4.2 14.5 0.4 CG B:ASN43 4.2 14.8 0.6 CG A:ASN43 4.2 13.2 0.4 CB A:GLN44 4.2 12.2 0.5 CB A:GLN44 4.2 12.2 0.5 CB B:GLN44 4.3 13.1 0.4 C B:ASN43 4.3 14.0 1.0 C A:ASN43 4.3 13.8 1.0 O A:HOH852 4.3 38.9 1.0 CA B:GLN44 4.4 12.7 0.6 OD1 A:ASN43 4.4 15.6 0.6 CA B:GLN44 4.4 13.2 0.4 CB A:ASN43 4.4 15.0 0.6 CA A:GLN44 4.4 13.1 0.5 CA A:GLN44 4.4 12.7 0.5 CB B:ASN43 4.5 14.7 0.6 CG B:ASN43 4.5 17.2 0.4 CD B:GLN44 4.6 13.8 0.6 CG A:ASN43 4.6 15.6 0.6 O B:HOH660 4.6 26.0 1.0 O A:HOH662 4.6 24.3 1.0 NE2 B:GLN44 4.6 9.8 0.6 NE2 A:GLN44 4.7 16.7 0.5 CB A:ASN43 4.7 14.2 0.4 CD A:GLN44 4.7 14.6 0.5 O B:HOH634 4.7 13.8 0.5 ND2 A:ASN43 4.8 10.9 0.4 CB B:ASN43 4.8 15.1 0.4 OD1 B:ASN43 4.9 15.2 0.6

Chlorine binding site 4 out of 5 in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens


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 Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:13.3 occ:1.00 O B:HOH812 3.0 33.6 1.0 O A:HOH767 3.2 39.3 1.0 N B:LYS158 3.2 13.0 1.0 N B:HIS190 3.2 11.6 1.0 CB B:ASN189 3.5 13.0 1.0 CB B:HIS190 3.6 11.6 1.0 N B:VAL159 3.9 13.2 1.0 CA B:ASP157 4.0 12.8 1.0 OD1 B:ASP157 4.0 11.9 1.0 CA B:HIS190 4.0 11.6 1.0 C B:ASP157 4.0 14.1 1.0 CA B:LYS158 4.1 14.3 1.0 O B:ALA156 4.1 16.2 1.0 CG2 B:VAL159 4.1 12.1 1.0 CE2 B:PHE191 4.1 18.3 1.0 CB B:LYS158 4.1 16.0 1.0 C B:ASN189 4.2 11.3 1.0 CA B:ASN189 4.2 12.4 1.0 CG B:ASN189 4.3 13.8 1.0 CD2 B:PHE191 4.4 14.6 1.0 C B:LYS158 4.5 14.6 1.0 O B:HOH720 4.6 28.0 1.0 CG B:ASP157 4.6 11.6 1.0 OD1 B:ASN189 4.7 18.8 1.0 CB B:VAL159 4.7 13.1 1.0 CG B:LYS158 4.8 20.4 1.0 CB B:ASP157 4.9 12.9 1.0 N B:ASP157 4.9 13.7 1.0 C B:ALA156 4.9 13.7 1.0 CA B:VAL159 4.9 13.6 1.0 CG B:HIS190 5.0 12.2 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens


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 Protein of Unknown Function ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl606 b:16.6 occ:0.75 O B:HOH687 2.5 22.9 1.0 N B:ASP138 3.1 11.8 1.0 CE1 B:HIS77 3.3 25.9 1.0 CB B:ASP138 3.5 10.6 1.0 CZ2 B:TRP112 3.6 12.5 1.0 CA B:TYR137 3.7 11.4 1.0 NE2 B:HIS77 3.9 26.3 1.0 C B:TYR137 3.9 12.2 1.0 CA B:ASP138 4.0 11.8 1.0 CH2 B:TRP112 4.2 13.8 1.0 CD1 B:TYR137 4.2 13.9 1.0 CB B:TYR137 4.3 12.7 1.0 CE2 B:TRP112 4.4 12.6 1.0 O B:THR136 4.4 13.4 1.0 ND1 B:HIS77 4.5 27.0 1.0 O B:HOH742 4.7 33.5 1.0 CG B:TYR137 4.8 13.6 1.0 NE1 B:TRP112 4.8 13.1 1.0 N B:TYR137 4.9 11.7 1.0 CG B:ASP138 4.9 12.6 1.0 O B:ASP138 5.0 12.5 1.0 C B:ASP138 5.0 11.1 1.0 O B:HOH706 5.0 32.6 1.0

J.Osipiuk, X.Xu, H.Zheng, A.Savchenko, A.Edwards, A.Joachimiak. Crystal Structure of Hypothetical Protein ATU1826, A Putative Alpha/Beta Hydrolase From Agrobacterium Tumefaciens. To Be Published.