Chlorine in PDB 6faz: Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution.

The structure of Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution., PDB code: 6faz was solved by L.Nielsen, S.Laulumaa, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.16 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.206, 121.458, 47.164, 90.00, 90.00, 90.00
R / Rfree (%)	13.6 / 16.8

The binding sites of Chlorine atom in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution. (pdb code 6faz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution., PDB code: 6faz:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:48.6 occ:1.00 N A:THR5 3.0 20.0 1.0 OG1 A:THR5 3.4 24.8 1.0 O A:HOH628 3.4 51.6 1.0 CD A:LYS4 3.6 33.5 1.0 CA A:LYS4 3.6 22.9 1.0 CB A:THR5 3.7 21.7 1.0 C A:LYS4 3.8 21.3 1.0 CB A:LYS4 4.0 24.1 1.0 CA A:THR5 4.0 19.6 1.0 O A:HOH519 4.3 26.8 1.0 CG A:LYS4 4.4 29.7 1.0 O A:ASN3 4.7 29.1 1.0 CE A:LYS4 4.8 36.5 1.0 O A:THR5 4.9 20.1 1.0 N A:LYS4 4.9 24.7 1.0 C A:THR5 5.0 17.8 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:55.8 occ:1.00 N B:ASN22 3.0 18.4 1.0 OE2 B:GLU24 3.3 14.9 0.6 OE1 B:GLU24 3.7 28.7 0.6 CA B:ASN22 3.8 20.2 0.6 CA B:LYS21 3.8 20.4 1.0 C B:LYS21 3.9 19.7 1.0 CA B:ASN22 3.9 18.8 0.4 CD B:GLU24 3.9 21.6 0.6 CD2 B:HIS23 4.0 18.3 1.0 O B:LYS20 4.2 18.4 1.0 O B:HOH567 4.2 45.9 1.0 O B:HOH517 4.3 43.5 1.0 N B:HIS23 4.3 16.4 1.0 NE2 B:HIS23 4.4 20.2 1.0 OD1 B:ASN22 4.5 22.2 0.6 C B:ASN22 4.6 16.4 1.0 CD B:LYS21 4.7 37.4 1.0 CB B:LYS21 4.7 23.3 1.0 N B:LYS21 4.8 19.6 1.0 C B:LYS20 4.9 17.9 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 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 GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:64.5 occ:1.00 NE2 B:GLN244 3.4 34.4 1.0 O B:HOH413 3.6 34.3 1.0 CE1 B:HIS46 3.7 31.0 1.0 NE2 B:HIS46 4.2 29.2 1.0 CD B:GLN244 4.4 29.9 1.0 OE1 B:GLN244 4.6 30.6 1.0 ND1 B:HIS46 4.7 30.4 1.0 NZ B:LYS240 4.8 42.8 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A 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 Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:42.7 occ:1.00 O B:HOH589 3.0 40.8 1.0 N B:TYR51 3.1 20.2 1.0 O B:TYR51 3.5 20.3 1.0 CA B:LYS50 3.5 24.2 1.0 CD2 B:TYR51 3.6 20.9 1.0 CE2 B:TYR51 3.7 20.1 1.0 CB B:LYS50 3.7 27.8 1.0 C B:LYS50 3.8 20.6 1.0 CG B:LYS50 4.1 35.7 1.0 CA B:TYR51 4.1 18.8 1.0 C B:TYR51 4.2 18.0 1.0 CG B:TYR51 4.2 19.4 1.0 ND2 B:ASN29 4.4 19.6 1.0 O B:HOH529 4.5 29.3 1.0 CZ B:TYR51 4.5 19.8 1.0 O B:HOH532 4.6 38.0 1.0 CB B:TYR51 4.8 18.1 1.0 CD B:LYS50 4.8 43.4 1.0 O B:PHE49 4.8 23.9 1.0 N B:LYS50 4.8 23.4 1.0 O B:HOH499 4.9 34.0 1.0 CD1 B:TYR51 4.9 19.8 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of the GLUA2 Ligand-Binding Domain (S1S2J) in Complex with the Positive Allosteric Modulator TDPAM01 at 1.4 A 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 Positive Allosteric Modulator TDPAM01 at 1.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl308 b:66.8 occ:1.00 N B:ALA153 3.6 34.5 1.0 O B:HOH603 3.9 39.6 1.0 CA B:ILE152 4.0 33.3 1.0 CG2 B:ILE152 4.2 37.5 1.0 CD1 B:ILE152 4.2 38.4 1.0 CB B:ALA153 4.2 36.8 1.0 C B:ILE152 4.3 32.7 1.0 CA B:ALA153 4.5 34.7 1.0 CB B:ILE152 4.6 36.9 1.0 O B:HOH662 4.6 45.2 1.0 O B:LYS151 4.7 33.4 1.0

T.Drapier, P.Geubelle, C.Bouckaert, L.Nielsen, S.Laulumaa, E.Goffin, S.Dilly, P.Francotte, J.Hanson, L.Pochet, J.S.Kastrup, B.Pirotte. Enhancing Action of Positive Allosteric Modulators Through the Design of Dimeric Compounds. J. Med. Chem. V. 61 5279 2018.
ISSN: ISSN 1520-4804
PubMed: 29775064
DOI: 10.1021/ACS.JMEDCHEM.8B00250