Chlorine in PDB 5m2v: Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution

The structure of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution, PDB code: 5m2v was solved by K.Frydenvang, J.S.Kastrup, C.M.Kristensen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.17 / 3.18
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.986, 71.986, 233.363, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 27.1

The binding sites of Chlorine atom in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution (pdb code 5m2v). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution, PDB code: 5m2v:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:35.9 occ:1.00 NE2 A:GLN238 3.5 31.1 1.0 OG B:SER213 3.6 27.8 1.0 OG1 A:THR107 3.8 29.0 1.0 CA A:MET106 3.9 29.6 1.0 N A:MET106 4.0 29.2 1.0 CB B:SER213 4.0 29.6 1.0 C A:PHE105 4.0 31.5 1.0 N A:THR107 4.0 33.1 1.0 O A:PHE105 4.1 33.8 1.0 O A:PRO104 4.2 34.8 1.0 C A:MET106 4.3 29.5 1.0 CB A:THR107 4.6 31.3 1.0 CD A:GLN238 4.6 37.9 1.0 CA A:PHE105 4.7 30.8 1.0 C A:PRO104 4.9 30.9 1.0 CA A:THR107 5.0 30.5 1.0 CG A:GLN238 5.0 32.1 1.0

Chlorine binding site 2 out of 2 in the Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of GLUK1 Ligand-Binding Domain (S1S2) in Complex with (2S, 4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid at 3.18 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:45.4 occ:1.00 NE2 B:GLN238 3.2 30.8 1.0 O B:PRO104 3.7 28.5 1.0 N B:MET106 3.8 25.8 1.0 OG1 B:THR107 3.8 23.7 1.0 C B:PHE105 3.8 30.0 1.0 CA B:MET106 3.9 23.7 1.0 O B:PHE105 3.9 35.1 1.0 OG A:SER213 4.0 31.2 1.0 N B:THR107 4.1 32.3 1.0 C B:MET106 4.2 27.9 1.0 CD B:GLN238 4.3 34.5 1.0 CB A:SER213 4.4 36.9 1.0 CA B:PHE105 4.4 29.1 1.0 C B:PRO104 4.5 31.4 1.0 CG B:GLN238 4.6 38.0 1.0 CB B:THR107 4.7 27.1 1.0 N B:PHE105 4.9 24.5 1.0 CD1 B:LEU243 4.9 34.3 1.0

N.Krogsgaard-Larsen, C.G.Delgar, K.Koch, P.M.Brown, C.Moller, L.Han, T.H.Huynh, S.W.Hansen, B.Nielsen, D.Bowie, D.S.Pickering, J.S.Kastrup, K.Frydenvang, L.Bunch. Design and Synthesis of A Series of L-Trans-4-Substituted Prolines As Selective Antagonists For the Ionotropic Glutamate Receptors Including Functional and X-Ray Crystallographic Studies of New Subtype Selective Kainic Acid Receptor Subtype 1 (GLUK1) Antagonist (2S,4R)-4-(2-Carboxyphenoxy)Pyrrolidine-2-Carboxylic Acid. J. Med. Chem. V. 60 441 2017.
ISSN: ISSN 1520-4804
PubMed: 28005385
DOI: 10.1021/ACS.JMEDCHEM.6B01516