Chlorine in PDB 6hc9: Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution., PDB code: 6hc9 was solved by S.Laulumaa, K.V.Hansen, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.23 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.656, 121.942, 47.442, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 23.9

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. (pdb code 6hc9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution., PDB code: 6hc9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:55.5 occ:1.00 H A:THR5 2.7 32.5 1.0 HG1 A:THR5 2.8 34.0 1.0 HG3 A:LYS4 2.9 53.9 1.0 HA A:LYS4 3.4 46.4 1.0 HE3 A:LYS4 3.5 57.2 1.0 N A:THR5 3.5 27.1 1.0 OG1 A:THR5 3.5 28.4 1.0 HB A:THR5 3.7 32.6 1.0 HD2 A:LYS4 3.8 57.7 1.0 CG A:LYS4 3.8 44.9 1.0 CB A:THR5 4.0 27.1 1.0 CD A:LYS4 4.1 48.0 1.0 CA A:LYS4 4.1 38.6 1.0 O A:HOH424 4.2 41.7 1.0 CE A:LYS4 4.2 47.7 1.0 C A:LYS4 4.4 32.6 1.0 CA A:THR5 4.4 26.4 1.0 HG2 A:LYS4 4.5 53.9 1.0 CB A:LYS4 4.5 40.9 1.0 HB3 A:LYS4 4.8 49.1 1.0 HE2 A:LYS4 4.8 57.2 1.0 O A:ASN3 4.9 40.6 1.0

Chlorine binding site 2 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:59.0 occ:1.00 H B:ASN29 2.3 35.3 1.0 HA3 B:GLY28 2.9 33.8 1.0 N B:ASN29 3.1 29.4 1.0 HB2 B:ASN29 3.3 30.9 1.0 CG B:ASN29 3.7 25.4 1.0 CA B:GLY28 3.8 28.2 1.0 ND2 B:ASN29 3.8 25.6 1.0 CB B:ASN29 3.8 25.8 1.0 HD22 B:ASN29 3.9 30.7 1.0 C B:GLY28 4.0 27.2 1.0 HA2 B:GLY28 4.1 33.8 1.0 CA B:ASN29 4.1 26.0 1.0 H B:GLU30 4.1 33.2 1.0 HD21 B:ASN29 4.1 30.7 1.0 OD1 B:ASN29 4.2 25.1 1.0 OE2 B:GLU27 4.3 50.9 1.0 HG2 B:GLU30 4.4 36.2 1.0 O B:HOH436 4.4 42.1 1.0 O B:GLU27 4.6 29.9 1.0 N B:GLU30 4.7 27.7 1.0 HB3 B:ASN29 4.8 30.9 1.0 HA B:ASN29 4.8 31.2 1.0 N B:GLY28 4.9 29.2 1.0 C B:ASN29 4.9 26.6 1.0

Chlorine binding site 3 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:54.3 occ:1.00 H B:ASN22 2.5 42.6 1.0 HA B:LYS21 2.9 40.8 1.0 N B:ASN22 3.3 35.5 1.0 HD2 B:HIS23 3.4 37.9 1.0 CA B:LYS21 3.8 34.0 1.0 H B:HIS23 3.9 40.2 1.0 HA B:ASN22 4.0 43.6 1.0 C B:LYS21 4.0 34.6 1.0 O B:LYS20 4.2 31.2 1.0 HG2 B:LYS21 4.2 49.8 1.0 CD2 B:HIS23 4.2 31.6 1.0 CA B:ASN22 4.3 36.4 1.0 HB3 B:LYS21 4.3 45.8 1.0 CB B:LYS21 4.5 38.2 1.0 N B:HIS23 4.7 33.5 1.0 N B:LYS21 4.8 32.4 1.0 NE2 B:HIS23 4.8 31.7 1.0 CG B:LYS21 4.8 41.5 1.0 OD1 B:ASN22 4.9 40.1 1.0 C B:LYS20 4.9 31.1 1.0

Chlorine binding site 4 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:57.8 occ:1.00 H B:TYR94 2.0 28.4 1.0 HB2 A:GLU243 2.6 35.8 1.0 N B:TYR94 2.9 23.7 1.0 HA B:THR93 2.9 26.6 1.0 O B:HOH442 3.1 29.5 1.0 HB2 B:TYR94 3.2 32.1 1.0 HB B:THR93 3.2 26.9 1.0 O B:HOH469 3.2 15.5 1.0 HB3 B:TYR94 3.3 32.1 1.0 CB A:GLU243 3.5 29.9 1.0 CB B:TYR94 3.5 26.7 1.0 CA B:THR93 3.6 22.2 1.0 OE1 A:GLU243 3.6 39.1 1.0 CD A:GLU243 3.6 38.8 1.0 C B:THR93 3.7 24.9 1.0 HG3 A:GLU243 3.7 42.1 1.0 CA B:TYR94 3.8 24.5 1.0 CG A:GLU243 3.8 35.1 1.0 CB B:THR93 3.9 22.4 1.0 HB3 A:GLU243 3.9 35.8 1.0 HB3 A:LEU239 4.1 28.2 1.0 O A:LEU239 4.1 25.1 1.0 OE2 A:GLU243 4.1 40.1 1.0 HG22 B:THR93 4.2 26.3 1.0 HA B:TYR94 4.3 29.4 1.0 H B:VAL95 4.4 29.8 1.0 O B:HOH415 4.5 27.6 1.0 H A:GLU243 4.5 31.7 1.0 HA A:GLU243 4.6 33.0 1.0 CG2 B:THR93 4.6 21.9 1.0 CA A:GLU243 4.6 27.5 1.0 HG2 A:GLU243 4.8 42.1 1.0 O B:ILE92 4.8 21.2 1.0 C A:LEU239 4.9 24.5 1.0 N B:THR93 4.9 21.5 1.0 O B:THR93 4.9 22.7 1.0 N A:GLU243 4.9 26.4 1.0 C B:TYR94 5.0 26.5 1.0 CG B:TYR94 5.0 26.7 1.0 CB A:LEU239 5.0 23.5 1.0 HH21 B:ARG149 5.0 47.1 1.0

Chlorine binding site 5 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:45.3 occ:1.00 H B:TYR51 2.5 34.0 1.0 HG3 B:LYS50 2.5 61.3 1.0 HA B:LYS50 3.0 46.5 1.0 HD1 B:TYR51 3.3 30.7 1.0 N B:TYR51 3.3 28.3 1.0 CG B:LYS50 3.4 51.1 1.0 HG2 B:LYS50 3.4 61.3 1.0 CD1 B:TYR51 3.4 25.6 1.0 HE1 B:TYR51 3.5 30.3 1.0 O B:TYR51 3.5 28.2 1.0 CE1 B:TYR51 3.5 25.2 1.0 CA B:LYS50 3.8 38.8 1.0 HD22 B:ASN29 3.9 30.7 1.0 HD21 B:ASN29 3.9 30.7 1.0 HE3 B:LYS50 4.0 68.7 1.0 C B:LYS50 4.1 35.9 1.0 CB B:LYS50 4.1 44.1 1.0 CG B:TYR51 4.2 25.2 1.0 ND2 B:ASN29 4.3 25.6 1.0 CA B:TYR51 4.3 27.4 1.0 C B:TYR51 4.3 27.7 1.0 CZ B:TYR51 4.3 24.6 1.0 HB2 B:LYS50 4.4 52.9 1.0 CD B:LYS50 4.5 55.9 1.0 CE B:LYS50 4.6 57.3 1.0 HE2 B:LYS50 4.7 68.7 1.0 O B:PHE49 4.7 28.1 1.0 HD2 B:LYS50 4.8 67.0 1.0 CB B:TYR51 4.8 25.8 1.0 CD2 B:TYR51 4.9 24.5 1.0 HB3 B:LYS50 4.9 52.9 1.0 CE2 B:TYR51 4.9 24.2 1.0 N B:LYS50 5.0 35.5 1.0

Chlorine binding site 6 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:50.4 occ:1.00 H B:MET19 2.3 31.5 1.0 HA B:MET18 2.8 29.8 1.0 HB3 B:MET18 3.1 30.6 1.0 N B:MET19 3.1 26.3 1.0 HG2 B:MET19 3.2 32.5 1.0 CA B:MET18 3.5 24.9 1.0 HG2 B:MET18 3.7 30.1 1.0 CB B:MET18 3.7 25.5 1.0 HB2 B:MET19 3.7 33.4 1.0 HD22 B:LEU12 3.8 34.9 1.0 C B:MET18 3.8 25.5 1.0 CG B:MET19 4.0 27.1 1.0 CB B:MET19 4.1 27.9 1.0 CA B:MET19 4.1 27.2 1.0 CG B:MET18 4.2 25.0 1.0 HG3 B:MET19 4.4 32.5 1.0 O B:MET19 4.4 28.7 1.0 HB2 B:MET18 4.5 30.6 1.0 O B:VAL17 4.7 23.2 1.0 HB3 B:LEU12 4.8 28.0 1.0 CD2 B:LEU12 4.8 29.1 1.0 HG B:SER14 4.8 30.4 1.0 OG B:SER14 4.8 25.3 1.0 N B:MET18 4.8 23.9 1.0 C B:MET19 4.8 28.2 1.0 HG3 B:MET18 4.9 30.1 1.0 HA B:MET19 4.9 32.6 1.0 HD13 B:LEU12 5.0 34.5 1.0

Chlorine binding site 7 out of 7 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Structure of GLUA2 Ligand-Binding Domain (S1S2J-L504Y-N775S) in Complex with Glutamate and TDPAM02 at 2.4 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:53.9 occ:1.00 H B:ALA153 2.6 46.3 1.0 HG23 B:ILE152 3.0 38.3 1.0 HA B:ILE152 3.4 40.2 1.0 N B:ALA153 3.5 38.6 1.0 HB2 B:ALA153 3.6 50.4 1.0 HB3 B:ALA153 3.6 50.4 1.0 CG2 B:ILE152 3.9 31.9 1.0 CB B:ALA153 4.0 42.0 1.0 HG22 B:ILE152 4.1 38.3 1.0 CA B:ILE152 4.2 33.5 1.0 HG12 B:ILE152 4.3 38.5 1.0 C B:ILE152 4.3 34.3 1.0 CA B:ALA153 4.4 40.3 1.0 CB B:ILE152 4.5 32.1 1.0 HG21 B:ILE152 4.6 38.3 1.0 H B:VAL154 4.8 39.8 1.0 HB1 B:ALA153 4.9 50.4 1.0 CG1 B:ILE152 4.9 32.0 1.0 HA B:ALA153 4.9 48.3 1.0

S.Laulumaa, K.V.Hansen, M.Masternak, T.Drapier, P.Francotte, B.Pirotte, K.Frydenvang, J.S.Kastrup. Crystal Structures of Potent Dimeric Positive Allosteric Modulators at the Ligand-Binding Domain of the GLUA2 Receptor. Acs Med.Chem.Lett. V. 10 243 2019.
ISSN: ISSN 1948-5875
PubMed: 30891120
DOI: 10.1021/ACSMEDCHEMLETT.8B00369