Chlorine in PDB 5cbr: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A Resolution

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (S)-2-Amino-3-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A Resolution, PDB code: 5cbr 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)	38.18 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	60.130, 95.780, 49.420, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.8

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-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A Resolution (pdb code 5cbr). 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-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A Resolution, PDB code: 5cbr:
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-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A 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-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:22.7 occ:1.00 CL1 A:4ZK301 0.0 22.7 1.0 C7 A:4ZK301 1.7 21.3 1.0 C6 A:4ZK301 2.7 16.5 1.0 C8 A:4ZK301 2.7 20.2 1.0 CL2 A:4ZK301 3.1 29.9 1.0 OH A:TYR217 3.6 16.9 1.0 CE2 A:TYR13 3.8 19.0 1.0 CG A:PRO86 3.8 17.1 1.0 CB A:PRO86 3.9 16.5 1.0 CG A:GLU10 3.9 22.7 1.0 C4 A:4ZK301 4.0 17.4 1.0 C9 A:4ZK301 4.0 19.8 1.0 CE A:MET193 4.1 27.7 1.0 CD A:GLU10 4.1 27.7 1.0 CD2 A:TYR13 4.2 18.5 1.0 OE1 A:GLU190 4.3 18.1 1.0 CZ A:TYR217 4.5 18.5 1.0 OE1 A:GLU10 4.5 27.8 1.0 C5 A:4ZK301 4.5 16.4 1.0 OH A:TYR58 4.6 19.6 1.0 OE2 A:GLU10 4.6 28.5 1.0 CZ A:TYR13 4.6 17.7 1.0 OG1 A:THR192 4.6 24.1 1.0 CB A:MET193 4.8 18.0 1.0 OH A:TYR13 4.9 21.6 1.0 O A:PRO86 4.9 13.5 1.0 CE2 A:TYR217 4.9 15.0 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-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A 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-(3,4-Dichloro-5-(5- Hydroxypyridin-3-Yl)Phenyl)Propanoic Acid at 2.0A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:29.9 occ:1.00 CL2 A:4ZK301 0.0 29.9 1.0 C8 A:4ZK301 1.7 20.2 1.0 C7 A:4ZK301 2.7 21.3 1.0 C9 A:4ZK301 2.7 19.8 1.0 C10 A:4ZK301 3.1 21.2 1.0 CL1 A:4ZK301 3.1 22.7 1.0 C11 A:4ZK301 3.2 20.4 1.0 CB A:MET193 3.2 18.0 1.0 CE A:MET193 3.6 27.7 1.0 CG A:MET193 3.7 22.0 1.0 C5 A:4ZK301 4.0 16.4 1.0 C6 A:4ZK301 4.0 16.5 1.0 C12 A:4ZK301 4.1 17.0 1.0 C14 A:4ZK301 4.2 26.2 1.0 CB A:GLU190 4.2 19.0 1.0 N A:GLU190 4.3 14.4 1.0 SD A:MET193 4.5 31.1 1.0 C4 A:4ZK301 4.5 17.4 1.0 CA A:MET193 4.6 21.4 1.0 OE1 A:GLU190 4.7 18.1 1.0 OE2 A:GLU10 4.7 28.5 1.0 O A:GLU190 4.7 17.0 1.0 CG A:GLU190 4.7 19.6 1.0 CA A:GLU190 4.8 16.1 1.0 O2 A:GOL304 4.8 29.1 1.0 N A:MET193 4.8 16.9 1.0 O3 A:4ZK301 4.9 25.4 1.0 CD A:GLU190 4.9 21.7 1.0 CB A:LEU189 4.9 19.1 1.0 CD1 A:LEU189 4.9 19.6 1.0 CD A:GLU10 5.0 27.7 1.0 OG1 A:THR171 5.0 26.1 1.0

E.Szymanska, K.Frydenvang, D.S.Pickering, C.Krintel, B.Nielsen, A.Kooshki, L.G.Zachariassen, L.Olsen, J.S.Kastrup, T.N.Johansen. Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at Ampa Receptors. J.Med.Chem. V. 59 448 2016.
ISSN: ISSN 0022-2623
PubMed: 26653877
DOI: 10.1021/ACS.JMEDCHEM.5B01666