Chlorine in PDB 2wky: Crystal Structure of the Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp

The structure of Crystal Structure of the Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp, PDB code: 2wky was solved by P.Naur, M.Gajhede, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.54 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.310, 71.310, 234.958, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 24.8

The binding sites of Chlorine atom in the Crystal Structure of the Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp (pdb code 2wky). 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 Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp, PDB code: 2wky:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp


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 Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1258 b:29.7 occ:1.00 O A:HOH2127 2.9 25.4 1.0 O B:HOH2141 2.9 31.6 1.0 NZ A:LYS103 3.2 12.0 1.0 NZ B:LYS103 3.3 21.6 1.0 NH2 A:ARG227 3.9 39.0 1.0 CG A:LYS103 3.9 18.1 1.0 CG B:LYS103 4.0 21.0 1.0 NH1 B:ARG227 4.0 36.6 1.0 O B:PHE101 4.1 14.9 1.0 CE A:LYS103 4.1 15.7 1.0 O A:PHE101 4.1 16.9 1.0 NE A:ARG227 4.1 34.8 1.0 CZ A:ARG227 4.1 36.4 1.0 CE B:LYS103 4.3 20.2 1.0 CZ B:ARG227 4.4 36.3 1.0 OG1 B:THR231 4.6 13.8 1.0 CD A:LYS103 4.6 16.1 1.0 OG1 A:THR231 4.7 19.0 1.0 CD B:LYS103 4.8 20.1 1.0 NE B:ARG227 4.9 34.3 1.0 N B:LYS103 4.9 18.5 1.0 N A:LYS103 4.9 14.6 1.0 C B:SER102 4.9 18.5 1.0 NH2 B:ARG227 4.9 37.2 1.0 NH1 A:ARG227 4.9 34.3 1.0 C A:SER102 5.0 14.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp


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 Ligand-Binding Core of GLUR5 in Complex with the Agonist 4-Ahcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1259 b:32.0 occ:1.00 NZ A:LYS75 3.2 23.5 1.0 N A:TRP70 3.4 29.9 1.0 CD1 A:TRP70 3.9 24.4 1.0 CA A:GLU69 4.0 35.7 1.0 CG A:GLU69 4.1 37.3 1.0 CE A:LYS75 4.1 25.3 1.0 CD A:LYS75 4.1 24.4 1.0 CB A:TRP70 4.1 24.6 1.0 C A:GLU69 4.2 32.6 1.0 CD1 A:ILE78 4.3 17.9 1.0 CA A:TRP70 4.3 27.2 1.0 CG2 A:ILE78 4.4 24.0 1.0 CG A:TRP70 4.4 23.8 1.0 CB A:GLU69 4.5 35.6 1.0 O A:HOH2056 4.7 19.7 1.0 O A:GLY68 4.8 42.6 1.0 O A:TRP70 4.9 25.5 1.0

R.P.Clausen, P.Naur, A.S.Kristensen, J.R.Greenwood, M.Strange, H.Brauner-Osborne, A.A.Jensen, A.S.Nielsen, U.Geneser, L.M.Ringgaard, B.Nielsen, D.S.Pickering, L.Brehm, M.Gajhede, P.Krogsgaard-Larsen, J.S.Kastrup. The Glutamate Receptor GLUR5 Agonist (S)-2-Amino-3-(3-Hydroxy-7, 8-Dihydro-6H-Cyclohepta[D]Isoxazol-4-Yl)Propionic Acid and the 8-Methyl Analogue: Synthesis, Molecular Pharmacology, and Biostructural Characterization J.Med.Chem. V. 52 4911 2009.
ISSN: ISSN 0022-2623
PubMed: 19588945
DOI: 10.1021/JM900565C