Chlorine in PDB 6hca: Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution

The structure of Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution, PDB code: 6hca 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)	29.58 / 1.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.010, 91.392, 98.601, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 20.8

The binding sites of Chlorine atom in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution (pdb code 6hca). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution, PDB code: 6hca:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 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 (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl313 b:58.5 occ:1.00 H A:ALA153 2.4 33.7 1.0 HA A:ILE152 3.1 33.8 1.0 N A:ALA153 3.2 28.1 1.0 HG23 A:ILE152 3.4 31.0 1.0 HB2 A:ALA153 3.4 36.4 1.0 HB3 A:ALA153 3.6 36.4 1.0 O A:HOH505 3.7 26.4 1.0 CB A:ALA153 3.8 30.3 1.0 HD13 A:ILE152 3.8 33.6 1.0 CA A:ILE152 3.9 28.2 1.0 HD12 A:ILE152 3.9 33.6 1.0 C A:ILE152 4.1 26.9 1.0 CA A:ALA153 4.1 28.4 1.0 CG2 A:ILE152 4.2 25.8 1.0 O B:HOH655 4.2 44.5 1.0 HG22 A:ILE152 4.3 31.0 1.0 CD1 A:ILE152 4.3 28.0 1.0 O A:LYS151 4.5 34.1 1.0 CB A:ILE152 4.6 26.1 1.0 HA A:ALA153 4.6 34.1 1.0 HB1 A:ALA153 4.7 36.4 1.0 H A:VAL154 4.7 31.2 1.0 HG21 A:ILE152 4.9 31.0 1.0

Chlorine binding site 2 out of 6 in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 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 (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl314 b:63.1 occ:1.00 H A:THR131 2.7 62.6 1.0 HB2 A:GLN130 2.8 44.3 1.0 H A:GLU132 2.9 50.2 1.0 HB2 A:GLU132 3.4 55.2 1.0 HA A:GLN130 3.5 44.1 1.0 N A:THR131 3.5 52.2 1.0 CB A:GLN130 3.6 36.9 1.0 N A:GLU132 3.7 41.9 1.0 HB3 A:GLN130 3.8 44.3 1.0 HB3 A:GLU132 3.9 55.2 1.0 CA A:GLN130 3.9 36.8 1.0 CB A:GLU132 4.0 46.0 1.0 OG1 A:THR131 4.1 64.4 1.0 O A:HOH486 4.2 30.3 1.0 C A:GLN130 4.3 36.9 1.0 CA A:THR131 4.5 54.8 1.0 CA A:GLU132 4.5 40.5 1.0 C A:THR131 4.6 52.2 1.0 OE1 A:GLN130 4.6 31.6 1.0 HG1 A:THR131 4.6 77.2 1.0 CG A:GLN130 4.8 33.1 1.0 CB A:THR131 4.9 58.6 1.0 HG23 A:THR131 4.9 69.5 1.0 HA A:GLU132 4.9 48.6 1.0

Chlorine binding site 3 out of 6 in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 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 (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl315 b:40.8 occ:0.61 H A:GLU27 2.2 55.3 1.0 HB2 A:GLU30 2.8 54.6 1.0 HB3 A:LEU26 2.9 41.6 1.0 N A:GLU27 3.1 46.1 1.0 HA A:LEU26 3.1 43.7 1.0 HG3 A:GLU30 3.2 71.5 1.0 HD22 A:LEU26 3.3 45.8 1.0 HB3 A:GLU30 3.4 54.6 1.0 CB A:GLU30 3.4 45.5 1.0 HB2 A:GLU27 3.6 66.5 1.0 O A:GLU27 3.6 39.5 1.0 CA A:LEU26 3.7 36.5 1.0 CB A:LEU26 3.7 34.6 1.0 CG A:GLU30 3.8 59.6 1.0 HD23 A:LEU26 3.8 45.8 1.0 C A:LEU26 3.9 36.2 1.0 CD2 A:LEU26 4.0 38.1 1.0 CA A:GLU27 4.0 47.2 1.0 HG2 A:GLU30 4.2 71.5 1.0 CB A:GLU27 4.2 55.4 1.0 C A:GLU27 4.2 39.9 1.0 CG A:LEU26 4.4 35.8 1.0 HB2 A:LEU26 4.4 41.6 1.0 HG2 A:GLU27 4.5 78.0 1.0 HD13 A:LEU26 4.8 40.8 1.0 HD21 A:LEU26 4.8 45.8 1.0 CA A:GLU30 4.8 34.9 1.0 H A:GLU30 4.8 39.1 1.0 CG A:GLU27 4.9 65.0 1.0 HA A:GLU27 4.9 56.7 1.0

Chlorine binding site 4 out of 6 in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 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 (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl316 b:65.5 occ:1.00 H A:SER14 2.3 29.4 1.0 HG A:SER14 2.5 32.5 1.0 HA A:GLU13 2.8 32.0 1.0 N A:SER14 3.1 24.5 1.0 OG A:SER14 3.3 27.1 1.0 HB2 A:SER14 3.5 33.9 1.0 O A:HOH520 3.6 31.8 1.0 CA A:GLU13 3.7 26.7 1.0 CB A:SER14 3.8 28.3 1.0 O A:HOH557 3.8 36.1 1.0 C A:GLU13 3.9 25.6 1.0 CA A:SER14 4.1 24.6 1.0 HG3 A:GLU13 4.1 46.1 1.0 O A:LEU12 4.2 26.3 1.0 HG2 A:GLU13 4.3 46.1 1.0 N A:GLU13 4.5 25.5 1.0 CG A:GLU13 4.5 38.4 1.0 C A:LEU12 4.6 24.7 1.0 HA A:SER14 4.7 29.6 1.0 CB A:GLU13 4.7 28.9 1.0 HB3 A:SER14 4.7 33.9 1.0 O A:HOH410 4.9 37.5 1.0

Chlorine binding site 5 out of 6 in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 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 (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl307 b:76.0 occ:1.00 H B:GLY28 3.1 36.2 1.0 OE1 B:GLU27 3.6 42.0 1.0 HB3 B:GLU27 3.7 41.7 1.0 HA2 B:GLY28 3.8 36.9 1.0 N B:GLY28 3.8 30.2 1.0 CA B:GLY28 4.2 30.8 1.0 HA B:GLU27 4.5 38.3 1.0 HA3 B:GLY28 4.5 36.9 1.0 HE3 B:LYS52 4.5 77.5 1.0 NH2 B:ARG31 4.6 33.2 1.0 CB B:GLU27 4.6 34.7 1.0 HH22 B:ARG31 4.6 39.8 1.0 HH21 B:ARG31 4.6 39.8 1.0 CD B:GLU27 4.7 42.0 1.0 C B:GLU27 4.8 31.9 1.0 CZ B:ARG31 4.8 32.1 1.0 CA B:GLU27 4.9 31.9 1.0

Chlorine binding site 6 out of 6 in the Structure of GLUA2 Ligand-Binding Domain (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 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 (S1S1J) in Complex with Positive Allosteric Modulator TDPAM02 at 1.8 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl308 b:75.6 occ:1.00 H B:ALA153 2.5 40.9 1.0 HB2 B:ALA153 3.3 41.3 1.0 HB3 B:ALA153 3.3 41.3 1.0 N B:ALA153 3.3 34.1 1.0 HG23 B:ILE152 3.4 36.8 1.0 HA B:ILE152 3.4 40.4 1.0 O B:HOH566 3.4 34.5 1.0 CB B:ALA153 3.7 34.4 1.0 HD12 B:ILE152 4.1 45.5 1.0 CA B:ALA153 4.1 32.9 1.0 HD13 B:ILE152 4.1 45.5 1.0 CA B:ILE152 4.2 33.7 1.0 CG2 B:ILE152 4.2 30.7 1.0 C B:ILE152 4.2 33.6 1.0 HG22 B:ILE152 4.2 36.8 1.0 H B:VAL154 4.6 38.3 0.6 H B:VAL154 4.6 38.3 0.4 HB1 B:ALA153 4.6 41.3 1.0 CD1 B:ILE152 4.6 38.0 1.0 HA B:ALA153 4.7 39.5 1.0 CB B:ILE152 4.8 32.1 1.0 O B:LYS151 4.9 34.7 1.0 HG21 B:ILE152 4.9 36.8 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