Chlorine in PDB 3tza: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A Resolution

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A Resolution, PDB code: 3tza was solved by K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.21 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.722, 61.835, 92.921, 90.00, 94.09, 90.00
R / Rfree (%)	17.2 / 23

The binding sites of Chlorine atom in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A Resolution (pdb code 3tza). 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A Resolution, PDB code: 3tza:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl261 b:27.3 occ:1.00 CL1 A:TZG261 0.0 27.3 1.0 C5 A:TZG261 1.7 33.2 1.0 C4 A:TZG261 2.7 10.7 1.0 O2 A:TZG261 2.7 58.8 1.0 C6 A:TZG261 2.7 29.9 1.0 N1 A:TZG261 3.0 38.9 1.0 CE2 A:TYR13 3.8 14.3 1.0 CG A:GLU10 3.9 29.3 1.0 CB A:PRO86 3.9 9.7 1.0 OH A:TYR217 3.9 14.3 1.0 CG A:PRO86 3.9 10.8 1.0 CE A:MET193 4.0 35.3 1.0 C3 A:TZG261 4.0 13.6 1.0 C1 A:TZG261 4.0 20.9 1.0 CD A:GLU10 4.2 42.8 1.0 OH A:TYR58 4.3 19.2 1.0 OE1 A:GLU10 4.3 34.5 1.0 O1 A:TZG261 4.3 21.7 1.0 CD2 A:TYR13 4.4 20.8 1.0 OG1 A:THR192 4.5 24.2 1.0 OE1 A:GLU190 4.5 18.8 1.0 C2 A:TZG261 4.5 23.5 1.0 CZ A:TYR13 4.6 18.2 1.0 CB A:MET193 4.6 18.8 1.0 OH A:TYR13 4.7 28.3 1.0 OE2 A:GLU10 4.8 23.5 1.0 CZ A:TYR217 4.8 19.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(2-(2-Carboxyethyl)-5- Chloro-4-Nitrophenyl)Propionic Acid at 1.9A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl261 b:32.8 occ:1.00 CL1 B:TZG261 0.0 32.8 1.0 C5 B:TZG261 1.7 35.8 1.0 C4 B:TZG261 2.7 21.1 1.0 C6 B:TZG261 2.8 43.9 1.0 O2 B:TZG261 3.0 61.2 1.0 N1 B:TZG261 3.1 42.7 1.0 OH B:TYR217 3.6 19.1 1.0 CE2 B:TYR13 3.9 26.6 1.0 CB B:PRO86 4.0 18.4 1.0 CG B:GLU10 4.0 30.1 1.0 C3 B:TZG261 4.0 19.0 1.0 C1 B:TZG261 4.0 32.6 1.0 CG B:PRO86 4.1 13.9 1.0 CE B:MET193 4.2 22.4 1.0 O1 B:TZG261 4.3 29.9 1.0 OE1 B:GLU190 4.3 18.5 1.0 CD B:GLU10 4.3 32.7 1.0 OG1 B:THR192 4.4 21.9 1.0 OE1 B:GLU10 4.4 24.7 1.0 OH B:TYR58 4.4 17.7 1.0 CD2 B:TYR13 4.5 18.1 1.0 CZ B:TYR217 4.6 12.1 1.0 C2 B:TZG261 4.6 24.6 1.0 CB B:MET193 4.6 19.4 1.0 CZ B:TYR13 4.7 27.7 1.0 OH B:TYR13 4.8 28.1 1.0

E.Szymanska, K.Frydenvang, A.Contreras-Sanz, D.S.Pickering, E.Frola, Z.Serafimoska, B.Nielsen, J.S.Kastrup, T.N.Johansen. A New Phenylalanine Derivative Acts As An Antagonist at the Ampa Receptor GLUA2 and Introduces Partial Domain Closure: Synthesis, Resolution, Pharmacology, and Crystal Structure J.Med.Chem. V. 54 7289 2011.
ISSN: ISSN 0022-2623
PubMed: 21923187
DOI: 10.1021/JM200862H