Chlorine in PDB 3s2v: Crystal Structure of the Ligand Binding Domain of GLUK1 in Complex with An Antagonist (S)-1-(2'-Amino-2'-Carboxyethyl)-3-[(2- Carboxythien-3-Yl)Methyl]Thieno[3,4-D]Pyrimidin-2,4-Dione at 2.5 A Resolution

The structure of Crystal Structure of the Ligand Binding Domain of GLUK1 in Complex with An Antagonist (S)-1-(2'-Amino-2'-Carboxyethyl)-3-[(2- Carboxythien-3-Yl)Methyl]Thieno[3,4-D]Pyrimidin-2,4-Dione at 2.5 A Resolution, PDB code: 3s2v was solved by R.Venskutonyte, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.459, 93.353, 107.171, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 25.7

The binding sites of Chlorine atom in the Crystal Structure of the Ligand Binding Domain of GLUK1 in Complex with An Antagonist (S)-1-(2'-Amino-2'-Carboxyethyl)-3-[(2- Carboxythien-3-Yl)Methyl]Thieno[3,4-D]Pyrimidin-2,4-Dione at 2.5 A Resolution (pdb code 3s2v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Ligand Binding Domain of GLUK1 in Complex with An Antagonist (S)-1-(2'-Amino-2'-Carboxyethyl)-3-[(2- Carboxythien-3-Yl)Methyl]Thieno[3,4-D]Pyrimidin-2,4-Dione at 2.5 A Resolution, PDB code: 3s2v:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Ligand Binding Domain of GLUK1 in Complex with An Antagonist (S)-1-(2'-Amino-2'-Carboxyethyl)-3-[(2- Carboxythien-3-Yl)Methyl]Thieno[3,4-D]Pyrimidin-2,4-Dione at 2.5 A 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 Ligand Binding Domain of GLUK1 in Complex with An Antagonist (S)-1-(2'-Amino-2'-Carboxyethyl)-3-[(2- Carboxythien-3-Yl)Methyl]Thieno[3,4-D]Pyrimidin-2,4-Dione at 2.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl261 b:50.7 occ:1.00 O B:HOH383 3.1 27.9 1.0 N B:SER173 3.4 23.0 1.0 CB B:ASN172 3.7 25.2 1.0 CAH B:3HU258 3.7 20.8 1.0 OG B:SER173 3.8 38.8 1.0 CA B:ASN172 4.0 25.8 1.0 C B:ASN172 4.2 26.3 1.0 CB B:SER173 4.2 27.6 1.0 CA B:SER173 4.4 24.5 1.0 SAO B:3HU258 4.5 33.1 1.0 O B:HOH379 4.8 28.0 1.0 CG B:ASN172 4.8 24.7 1.0 CAI B:3HU258 4.9 18.8 1.0

R.Venskutonyte, S.Butini, S.S.Coccone, S.Gemma, M.Brindisi, V.Kumar, E.Guarino, S.Maramai, S.Valenti, A.Amir, E.A.Valades, K.Frydenvang, J.S.Kastrup, E.Novellino, G.Campiani, D.S.Pickering. Selective Kainate Receptor (GLUK1) Ligands Structurally Based Upon 1H-Cyclopentapyrimidin-2,4(1H,3H)-Dione: Synthesis, Molecular Modeling, and Pharmacological and Biostructural Characterization. J.Med.Chem. V. 54 4793 2011.
ISSN: ISSN 0022-2623
PubMed: 21619066
DOI: 10.1021/JM2004078