Chlorine in PDB 4dld: Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution

The structure of Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution, PDB code: 4dld 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)	25.88 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	69.320, 69.320, 234.970, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 24.6

The binding sites of Chlorine atom in the Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution (pdb code 4dld). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution, PDB code: 4dld:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 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 GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.8 occ:1.00 CL1 A:TZG301 0.0 21.8 1.0 C5 A:TZG301 1.7 15.8 1.0 C4 A:TZG301 2.7 13.7 1.0 C6 A:TZG301 2.7 21.4 1.0 O2 A:TZG301 2.7 41.2 1.0 N1 A:TZG301 3.0 28.2 1.0 OG A:SER193 3.3 24.6 1.0 O A:HOH409 3.3 25.2 1.0 CE2 A:TYR16 3.3 17.6 1.0 CB A:PRO88 3.6 14.2 1.0 CG A:PRO88 3.6 15.9 1.0 OH A:TYR216 3.7 15.9 1.0 CG A:GLU13 3.7 20.8 1.0 CD2 A:TYR16 3.8 19.4 1.0 C3 A:TZG301 4.0 17.5 1.0 C1 A:TZG301 4.0 19.9 1.0 CZ A:TYR16 4.2 20.1 1.0 CD A:GLU13 4.3 22.9 1.0 O1 A:TZG301 4.4 27.7 1.0 CZ A:TYR216 4.4 18.2 1.0 OH A:TYR16 4.5 20.1 1.0 O A:HOH424 4.5 19.4 1.0 C2 A:TZG301 4.5 21.1 1.0 OE1 A:GLU190 4.6 15.7 1.0 OH A:TYR61 4.6 11.2 1.0 CB A:SER193 4.7 16.3 1.0 CE2 A:TYR216 4.7 15.7 1.0 OE1 A:GLU13 4.8 23.6 1.0 OE2 A:GLU13 4.8 24.2 1.0 O A:PRO88 5.0 14.5 1.0 CB A:GLU13 5.0 17.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A 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 GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.0 occ:1.00 O B:HOH470 2.8 22.2 1.0 NZ B:LYS103 2.9 12.3 1.0 O A:HOH581 3.0 30.8 1.0 NZ A:LYS103 3.2 15.6 1.0 CG A:LYS103 3.7 13.9 1.0 CG B:LYS103 3.8 10.0 1.0 NH1 B:ARG227 3.8 22.3 1.0 O A:PHE101 4.0 15.3 1.0 CE B:LYS103 4.0 10.3 1.0 CE A:LYS103 4.0 14.1 1.0 O B:PHE101 4.1 15.2 1.0 NH2 A:ARG227 4.2 23.5 1.0 CZ B:ARG227 4.2 24.0 1.0 CZ A:ARG227 4.2 22.7 1.0 NE A:ARG227 4.3 24.8 1.0 N A:LYS103 4.5 14.1 1.0 O A:HOH502 4.5 26.0 1.0 CD B:LYS103 4.5 9.4 1.0 CD A:LYS103 4.5 16.1 1.0 OG1 A:THR231 4.6 16.3 1.0 NE B:ARG227 4.6 21.1 1.0 N B:LYS103 4.7 9.8 1.0 CD B:ARG227 4.7 22.3 1.0 OG1 B:THR231 4.7 15.2 1.0 C A:SER102 4.8 15.6 1.0 NH2 B:ARG227 4.8 20.6 1.0 CA A:LYS103 4.9 13.4 1.0 NH1 A:ARG227 4.9 23.1 1.0 CB A:LYS103 4.9 18.3 1.0 C B:SER102 4.9 10.6 1.0 CD A:ARG227 5.0 18.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution


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 the GLUK1 Ligand-Binding Domain (S1S2) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5-Chloro-4- Nitrophenyl)Propionic Acid at 2.0 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:17.4 occ:1.00 CL1 B:TZG301 0.0 17.4 1.0 C5 B:TZG301 1.7 15.3 1.0 O2 B:TZG301 2.7 34.1 1.0 C4 B:TZG301 2.7 11.6 1.0 C6 B:TZG301 2.7 21.5 1.0 N1 B:TZG301 3.0 31.3 1.0 OG B:SER193 3.4 19.3 1.0 CE2 B:TYR16 3.4 18.3 1.0 O B:HOH408 3.5 22.8 1.0 CB B:PRO88 3.5 12.3 1.0 CG B:PRO88 3.6 12.1 1.0 OH B:TYR216 3.7 15.3 1.0 CG B:GLU13 3.7 12.8 1.0 CD2 B:TYR16 3.9 16.8 1.0 C3 B:TZG301 4.0 13.2 1.0 C1 B:TZG301 4.0 18.2 1.0 CZ B:TYR16 4.3 19.5 1.0 O1 B:TZG301 4.3 27.8 1.0 CD B:GLU13 4.4 21.4 1.0 CZ B:TYR216 4.5 16.2 1.0 OE1 B:GLU190 4.5 16.6 1.0 C2 B:TZG301 4.5 18.6 1.0 OH B:TYR61 4.5 17.2 1.0 OH B:TYR16 4.6 15.4 1.0 O B:HOH448 4.6 24.7 1.0 CB B:SER193 4.7 14.1 1.0 OE1 B:GLU13 4.8 23.4 1.0 O B:PRO88 4.8 13.4 1.0 CE2 B:TYR216 4.8 16.0 1.0 OE2 B:GLU13 4.9 23.2 1.0 CB B:GLU13 5.0 13.9 1.0 CA B:PRO88 5.0 14.1 1.0

R.Venskutonyte, K.Frydenvang, E.A.Valades, E.Szymanska, T.N.Johansen, J.S.Kastrup, D.S.Pickering. Structural and Pharmacological Characterization of Phenylalanine-Based Ampa Receptor Antagonists at Kainate Receptors Chemmedchem V. 7 1793 2012.
ISSN: ISSN 1860-7179
PubMed: 22407805
DOI: 10.1002/CMDC.201100599