Chlorine in PDB 6hcc: Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution.

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution., PDB code: 6hcc 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)	29.74 / 1.62
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.979, 121.967, 47.395, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 18.2

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution. (pdb code 6hcc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution., PDB code: 6hcc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 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-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:40.4 occ:1.00 H A:TYR51 2.3 19.9 1.0 HA A:LYS50 2.9 17.2 1.0 N A:TYR51 3.1 16.5 1.0 HB3 A:LYS50 3.2 22.1 1.0 O A:TYR51 3.4 17.2 1.0 HD1 A:TYR51 3.5 19.5 1.0 CD1 A:TYR51 3.6 16.2 1.0 CA A:LYS50 3.6 14.3 1.0 O A:HOH607 3.6 36.9 1.0 CE1 A:TYR51 3.7 15.3 1.0 HE1 A:TYR51 3.7 18.4 1.0 CB A:LYS50 3.8 18.4 1.0 C A:LYS50 3.8 18.0 1.0 HG2 A:LYS50 3.9 33.9 1.0 HD21 A:ASN29 4.1 24.1 1.0 HD22 A:ASN29 4.1 24.1 1.0 CA A:TYR51 4.1 14.1 1.0 CG A:TYR51 4.2 15.0 1.0 C A:TYR51 4.2 16.9 1.0 CG A:LYS50 4.4 28.2 1.0 ND2 A:ASN29 4.4 20.1 1.0 CZ A:TYR51 4.4 16.4 1.0 O A:HOH542 4.5 28.4 1.0 HB2 A:LYS50 4.7 22.1 1.0 O A:HOH634 4.7 41.1 1.0 CB A:TYR51 4.7 13.7 1.0 O A:HOH555 4.8 31.2 1.0 CD2 A:TYR51 4.8 16.7 1.0 HD3 A:LYS50 4.9 53.0 1.0 N A:LYS50 4.9 16.2 1.0 O A:PHE49 4.9 17.4 1.0 HA A:TYR51 4.9 16.9 1.0 CE2 A:TYR51 5.0 15.9 1.0

Chlorine binding site 2 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 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-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl308 b:51.3 occ:1.00 H B:ASN22 2.2 22.0 0.4 H B:ASN22 2.2 22.0 0.6 N B:ASN22 3.1 18.3 1.0 HA B:LYS21 3.1 23.3 1.0 O B:HOH579 3.2 19.7 1.0 HD2 B:HIS23 3.3 19.6 1.0 HA B:ASN22 3.4 21.9 0.6 HA B:ASN22 3.6 21.9 0.4 H B:HIS23 3.7 18.6 1.0 CA B:ASN22 3.8 18.3 0.6 CD2 B:HIS23 3.9 16.3 1.0 CA B:ASN22 3.9 18.2 0.4 CA B:LYS21 3.9 19.4 1.0 C B:LYS21 3.9 19.1 1.0 O B:HOH674 4.1 42.6 1.0 O B:LYS20 4.1 17.6 1.0 O B:HOH519 4.2 41.5 1.0 HD3 B:LYS21 4.3 80.6 1.0 NE2 B:HIS23 4.3 15.0 1.0 N B:HIS23 4.3 15.5 1.0 C B:ASN22 4.6 17.7 1.0 OD1 B:ASN22 4.6 21.4 0.6 HD2 B:LYS21 4.6 80.6 1.0 HB3 B:LYS21 4.6 35.4 1.0 N B:LYS21 4.8 17.5 1.0 CB B:LYS21 4.8 29.5 1.0 H B:GLU24 4.8 18.4 1.0 CD B:LYS21 4.9 67.2 1.0 C B:LYS20 4.9 20.7 1.0 CG B:HIS23 4.9 14.3 1.0 HG3 B:GLU24 5.0 29.3 1.0

Chlorine binding site 3 out of 3 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM02 at 1.6 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-N775S) in Complex with Glutamate and TDPAM02 at 1.6 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl309 b:64.6 occ:1.00 H B:ALA153 2.6 45.9 1.0 HG23 B:ILE152 3.1 38.4 1.0 HA B:ILE152 3.3 38.1 1.0 N B:ALA153 3.5 38.3 1.0 O B:HOH625 3.5 32.7 1.0 HB2 B:ALA153 3.6 45.5 1.0 HB3 B:ALA153 3.7 45.5 1.0 CG2 B:ILE152 4.0 32.0 1.0 CB B:ALA153 4.1 37.9 1.0 CA B:ILE152 4.1 31.8 1.0 HG22 B:ILE152 4.1 38.4 1.0 HG12 B:ILE152 4.3 49.8 1.0 O B:HOH677 4.3 38.1 1.0 C B:ILE152 4.3 34.5 1.0 CA B:ALA153 4.4 34.1 1.0 CB B:ILE152 4.5 32.6 1.0 HG21 B:ILE152 4.7 38.4 1.0 H B:VAL154 4.9 34.9 1.0 HZ2 A:LYS249 4.9 96.1 1.0 CG1 B:ILE152 4.9 41.5 1.0 O B:LYS151 5.0 33.4 1.0 HA B:ALA153 5.0 40.9 1.0 HB1 B:ALA153 5.0 45.5 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