Chlorine in PDB 6hcb: Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 A Resolution.

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 A Resolution., PDB code: 6hcb was solved by S.Laulumaa, M.Masternak, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.72 / 1.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	97.436, 122.025, 47.623, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.2

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 A Resolution. (pdb code 6hcb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 A Resolution., PDB code: 6hcb:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 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 TDPAM01 at 1.9 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:62.8 occ:1.00 H A:ASN22 2.3 40.1 0.4 H A:ASN22 2.4 40.1 0.6 HA A:LYS21 3.1 43.8 1.0 N A:ASN22 3.2 33.5 1.0 HD2 A:HIS23 3.3 38.5 1.0 O A:HOH484 3.4 26.9 1.0 HA A:ASN22 3.6 41.6 0.6 HA A:ASN22 3.7 41.7 0.4 H A:HIS23 3.8 32.4 1.0 CA A:LYS21 3.9 36.5 1.0 CA A:ASN22 4.0 34.7 0.6 CD2 A:HIS23 4.0 32.1 1.0 C A:LYS21 4.0 33.7 1.0 CA A:ASN22 4.0 34.8 0.4 HD2 A:LYS21 4.1 69.4 1.0 O A:LYS20 4.1 29.8 1.0 NE2 A:HIS23 4.4 33.1 1.0 N A:HIS23 4.5 27.0 1.0 HB3 A:LYS21 4.5 52.2 1.0 HD3 A:LYS21 4.6 69.4 1.0 C A:ASN22 4.7 31.3 1.0 CD A:LYS21 4.8 57.8 1.0 CB A:LYS21 4.8 43.5 1.0 N A:LYS21 4.9 31.2 1.0 C A:LYS20 4.9 28.3 1.0 OD1 A:ASN22 5.0 46.2 0.6

Chlorine binding site 2 out of 4 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 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 TDPAM01 at 1.9 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:59.2 occ:1.00 OD2 A:ASP58 3.1 29.8 1.0 HB2 A:ASP58 3.3 40.5 1.0 HB3 A:ASP58 3.3 40.5 1.0 HB2 A:ASN72 3.3 34.8 1.0 CB A:ASP58 3.6 33.7 1.0 CG A:ASP58 3.8 30.4 1.0 HD2 A:LYS60 3.8 38.6 1.0 HB3 A:ASN72 3.9 34.8 1.0 CB A:ASN72 4.1 29.0 1.0 HD22 A:ASN72 4.2 37.0 1.0 HE3 A:LYS60 4.5 46.7 1.0 H A:GLY73 4.6 28.7 1.0 CD A:LYS60 4.7 32.2 1.0 ND2 A:ASN72 4.8 30.9 1.0 HE2 A:LYS60 4.9 46.7 1.0 CG A:ASN72 4.9 27.4 1.0 CE A:LYS60 4.9 39.0 1.0 HA A:ASN72 5.0 31.7 1.0

Chlorine binding site 3 out of 4 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 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 TDPAM01 at 1.9 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl312 b:72.1 occ:1.00 H A:THR5 2.5 44.7 1.0 HG1 A:THR5 2.8 45.4 1.0 HB A:THR5 3.2 42.8 1.0 N A:THR5 3.4 37.2 1.0 OG1 A:THR5 3.5 37.8 1.0 HD2 A:LYS4 3.5 0.0 1.0 HA A:LYS4 3.6 69.6 1.0 CB A:THR5 3.7 35.7 1.0 HB3 A:LYS4 3.8 82.1 1.0 HD3 A:LYS4 4.0 0.0 1.0 CA A:THR5 4.2 33.5 1.0 CD A:LYS4 4.2 95.0 1.0 CA A:LYS4 4.2 58.0 1.0 C A:LYS4 4.3 44.7 1.0 CB A:LYS4 4.4 68.4 1.0 HA A:THR5 4.9 40.1 1.0 O A:THR5 4.9 32.8 1.0 CG A:LYS4 5.0 84.7 1.0

Chlorine binding site 4 out of 4 in the Structure of GLUA2 Ligand-Binding Domain (S1S2J-N775S) in Complex with Glutamate and TDPAM01 at 1.9 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-N775S) in Complex with Glutamate and TDPAM01 at 1.9 A Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl308 b:68.6 occ:1.00 H B:THR5 2.6 40.7 1.0 HG1 B:THR5 2.8 39.1 1.0 HD2 B:LYS4 3.1 88.6 1.0 HA B:LYS4 3.3 59.7 1.0 HD3 B:LYS4 3.3 88.6 1.0 N B:THR5 3.4 33.9 1.0 HB B:THR5 3.4 36.0 1.0 OG1 B:THR5 3.5 32.6 1.0 CD B:LYS4 3.7 73.9 1.0 HB3 B:LYS4 3.7 67.2 1.0 CB B:THR5 3.9 30.0 1.0 CA B:LYS4 4.0 49.8 1.0 O B:HOH403 4.1 39.9 1.0 C B:LYS4 4.2 40.2 1.0 CA B:THR5 4.3 29.9 1.0 CB B:LYS4 4.3 56.0 1.0 HE3 B:LYS4 4.6 97.2 1.0 CG B:LYS4 4.6 66.4 1.0 CE B:LYS4 4.8 81.0 1.0 HA B:THR5 4.9 35.9 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