Chlorine in PDB 4isu: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution.

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution., PDB code: 4isu was solved by L.Juknaite, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.15 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.514, 88.773, 194.456, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 25.8

The binding sites of Chlorine atom in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. (pdb code 4isu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution., PDB code: 4isu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A 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 (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:42.1 occ:1.00 OG1 A:THR174 3.7 25.9 1.0 N A:THR174 3.7 21.2 1.0 C3 A:IKM301 4.0 20.8 1.0 CB A:THR174 4.0 24.9 1.0 C2 A:IKM301 4.2 27.9 1.0 CA A:THR173 4.4 35.9 1.0 CB A:THR173 4.5 28.9 1.0 CA A:THR174 4.5 26.0 1.0 C A:THR173 4.6 30.5 1.0 CG2 A:THR173 5.0 23.3 1.0 CD1 A:LEU138 5.0 26.1 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A 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 (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:42.2 occ:1.00 OG A:SER194 3.1 12.2 1.0 OE2 A:GLU198 3.2 37.6 1.0 O A:SER108 3.8 22.3 1.0 CB A:SER194 4.0 22.0 1.0 CD A:GLU198 4.1 29.4 1.0 ND2 A:ASN214 4.2 16.3 1.0 OE1 A:GLU198 4.2 22.1 1.0 CA A:LEU109 4.3 17.8 1.0 CG2 A:THR195 4.7 19.5 1.0 C A:SER108 4.7 19.2 1.0 O A:HOH432 4.8 28.6 1.0 N A:THR195 4.9 17.7 1.0 CB A:LEU109 4.9 16.1 1.0 N A:LEU109 5.0 19.6 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:59.4 occ:1.00 NH2 D:ARG148 3.8 32.3 1.0 N D:GLY141 3.8 21.4 1.0 OE2 D:GLU145 3.8 21.0 0.5 OG D:SER140 3.9 38.6 1.0 CA D:SER140 4.0 22.4 1.0 CG D:GLU145 4.1 23.0 0.5 CG D:GLU145 4.3 25.1 0.5 CD D:GLU145 4.4 24.4 0.5 C D:SER140 4.5 20.9 1.0 CB D:SER140 4.5 28.4 1.0 O D:ASP139 4.6 34.3 1.0 CA D:GLY141 4.8 22.2 1.0 CZ D:ARG148 4.9 41.2 1.0 O D:GLY141 4.9 25.4 1.0 CD D:GLU145 5.0 25.8 0.5

Chlorine binding site 4 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl303 b:46.6 occ:1.00 OE1 D:GLU198 3.3 23.2 1.0 OG D:SER194 3.3 10.4 1.0 ND2 D:ASN214 3.8 13.4 1.0 CB D:SER194 3.8 13.8 1.0 CD D:GLU198 4.1 23.6 1.0 OE2 D:GLU198 4.1 28.6 1.0 O D:SER108 4.3 26.0 1.0 NZ D:LYS251 4.3 23.5 1.0 CA D:LEU109 4.5 19.8 1.0 CG D:ASN214 4.7 12.0 1.0 OD1 D:ASN214 4.7 10.6 1.0 C D:SER194 4.9 15.9 1.0 N D:THR195 4.9 15.4 1.0 C D:SER108 5.0 24.3 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:46.2 occ:1.00 OE2 C:GLU198 3.2 35.8 1.0 OG C:SER194 3.8 16.8 1.0 CD C:GLU198 4.1 33.4 1.0 O C:SER108 4.1 20.4 1.0 NZ C:LYS251 4.2 25.7 1.0 OE1 C:GLU198 4.2 22.7 1.0 ND2 C:ASN214 4.2 18.4 1.0 CB C:SER194 4.5 17.0 1.0 CA C:LEU109 4.7 21.4 1.0 C C:SER108 5.0 24.8 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl304 b:48.0 occ:1.00 OG C:SER140 3.5 52.2 1.0 NH1 C:ARG148 3.6 37.9 1.0 N C:GLY141 3.7 29.8 1.0 CG C:GLU145 3.8 46.3 1.0 NH2 C:ARG148 3.9 37.1 1.0 OE2 C:GLU145 4.1 61.6 1.0 CA C:SER140 4.1 29.4 1.0 CD C:GLU145 4.1 59.5 1.0 CZ C:ARG148 4.2 51.1 1.0 CB C:SER140 4.3 31.9 1.0 C C:SER140 4.4 33.3 1.0 CD C:LYS144 4.5 32.3 1.0 O C:GLY141 4.6 32.7 1.0 CA C:GLY141 4.7 23.9 1.0 CB C:LYS144 4.9 31.3 1.0 OE1 C:GLU145 5.0 43.2 1.0 N C:GLU145 5.0 29.6 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:51.5 occ:1.00 N B:THR174 3.5 16.7 1.0 OG1 B:THR174 3.6 35.1 1.0 C3 B:IKM301 4.0 17.4 1.0 CA B:THR173 4.0 20.2 1.0 CB B:THR173 4.1 30.7 1.0 CB B:THR174 4.1 22.8 1.0 O B:HOH471 4.2 24.5 1.0 C B:THR173 4.3 23.4 1.0 CA B:THR174 4.4 24.9 1.0 C2 B:IKM301 4.4 25.9 1.0 CG2 B:THR173 4.7 27.3 1.0 CD1 B:LEU138 4.7 24.3 1.0 O B:HOH423 4.7 19.1 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Antagonist (2R)-Ikm-159 at 2.3A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:52.7 occ:1.00 O B:HOH478 3.6 25.0 1.0 OE2 B:GLU198 3.6 21.9 1.0 OG B:SER194 3.7 16.2 1.0 ND2 B:ASN214 4.0 17.1 1.0 O B:SER108 4.0 16.6 1.0 CB B:SER194 4.2 13.8 1.0 CD B:GLU198 4.5 22.6 1.0 OE1 B:GLU198 4.5 21.4 1.0 NZ B:LYS251 4.5 15.8 1.0 CA B:LEU109 4.6 15.5 1.0 C B:SER108 4.8 16.8 1.0

L.Juknaite, Y.Sugamata, K.Tokiwa, Y.Ishikawa, S.Takamizawa, A.Eng, R.Sakai, D.S.Pickering, K.Frydenvang, G.T.Swanson, J.S.Kastrup, M.Oikawa. Studies on An (S)-2-Amino-3-(3-Hydroxy-5-Methyl-4-Isoxazolyl)Propionic Acid (Ampa) Receptor Antagonist Ikm-159: Asymmetric Synthesis, Neuroactivity, and Structural Characterization. J.Med.Chem. V. 56 2283 2013.
ISSN: ISSN 0022-2623
PubMed: 23432124
DOI: 10.1021/JM301590Z