Chlorine in PDB 2qs2: Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution

The structure of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution, PDB code: 2qs2 was solved by G.M.Alushin, D.E.Jane, M.L.Mayer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.29 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	98.124, 98.176, 128.594, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 21.9

The structure of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution (pdb code 2qs2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution, PDB code: 2qs2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution


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 the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:24.0 occ:0.50 O A:HOH615 2.7 23.4 1.0 NH1 A:ARG227 3.4 17.6 1.0 NZ A:LYS103 3.7 13.1 1.0 CG A:LYS103 4.0 12.3 1.0 CE A:LYS103 4.1 13.1 1.0 O A:PHE101 4.2 12.5 1.0 CD A:ARG227 4.4 14.9 1.0 OD1 A:ASP228 4.5 17.2 1.0 CZ A:ARG227 4.6 17.6 1.0 OG1 A:THR231 4.7 12.5 1.0 CD A:LYS103 4.7 12.4 1.0 N A:LYS103 4.8 12.0 1.0 NE A:ARG227 5.0 15.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution


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 the GLUR5 Ligand Binding Core Dimer in Complex with UBP318 at 1.80 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:19.1 occ:0.50 O B:HOH610 3.0 22.9 1.0 NH1 B:ARG227 3.2 17.2 1.0 O B:PHE101 3.9 12.3 1.0 NZ B:LYS103 4.1 12.8 1.0 CD B:ARG227 4.2 15.4 1.0 CG B:LYS103 4.2 12.5 1.0 CZ B:ARG227 4.4 17.6 1.0 CE B:LYS103 4.5 13.1 1.0 O B:HOH609 4.6 15.8 1.0 OD1 B:ASP228 4.6 18.3 1.0 N B:LYS103 4.7 12.0 1.0 NE B:ARG227 4.7 14.7 1.0 OG1 B:THR231 4.8 13.3 1.0 C B:SER102 4.9 12.6 1.0

G.M.Alushin, D.Jane, M.L.Mayer. Binding Site and Ligand Flexibility Revealed By High Resolution Crystal Structures of GLUK1 Competitive Antagonists. Neuropharmacology V. 60 126 2011.
ISSN: ISSN 0028-3908
PubMed: 20558186
DOI: 10.1016/J.NEUROPHARM.2010.06.002