Chlorine in PDB 8r32: Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution

The structure of Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution, PDB code: 8r32 was solved by Y.Bay, M.E.Jeppesen, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.16 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	98.197, 100.746, 48.16, 90, 90, 90
R / Rfree (%)	15.3 / 17.9

The structure of Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution (pdb code 8r32). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution, PDB code: 8r32:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 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 GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl903 b:25.2 occ:0.50 HZ2 A:LYS531 2.3 15.2 1.0 O A:HOH1109 2.9 20.4 1.0 NZ A:LYS531 3.1 12.7 1.0 HZ3 A:LYS531 3.3 15.2 1.0 HD3 A:LYS531 3.5 14.5 1.0 HH11 A:ARG775 3.5 24.2 1.0 HZ1 A:LYS531 3.6 15.2 1.0 HD3 A:ARG775 3.7 22.6 1.0 HG2 A:LYS531 3.7 15.1 1.0 NH1 A:ARG775 3.7 20.1 1.0 HH12 A:ARG775 3.9 24.2 1.0 O A:PHE529 3.9 9.1 1.0 CE A:LYS531 4.0 11.2 1.0 CD A:LYS531 4.1 12.1 1.0 HE3 A:LYS531 4.1 13.5 1.0 HG1 A:THR779 4.2 13.7 1.0 CZ A:ARG775 4.3 18.7 1.0 CG A:LYS531 4.4 12.6 1.0 HA A:LYS531 4.4 10.2 1.0 CD A:ARG775 4.5 18.8 1.0 H A:LYS531 4.5 10.6 1.0 N A:LYS531 4.5 8.8 1.0 NE A:ARG775 4.6 16.5 1.0 O A:HOH1025 4.7 26.6 1.0 C A:SER530 4.7 7.6 1.0 HA A:SER530 4.8 9.8 1.0 HD2 A:ARG775 4.8 22.6 1.0 HE2 A:LYS531 4.8 13.5 1.0 CA A:LYS531 4.9 8.4 1.0 OG1 A:THR779 4.9 11.3 1.0 HD2 A:LYS531 5.0 14.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 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 GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl904 b:29.6 occ:1.00 H A:LEU482 2.2 15.6 1.0 O A:HOH1045 2.7 29.2 1.0 HA A:ARG481 2.9 16.1 1.0 N A:LEU482 3.1 12.9 1.0 HH22 A:ARG458 3.1 35.0 1.0 HB2 A:LEU482 3.2 15.1 1.0 HH12 A:ARG458 3.3 52.6 1.0 HG A:LEU482 3.3 17.6 1.0 HZ A:PHE459 3.6 26.8 1.0 CA A:ARG481 3.8 13.4 1.0 CB A:LEU482 3.8 12.5 1.0 HD12 A:LEU482 3.8 20.7 1.0 C A:ARG481 3.9 15.2 1.0 NH2 A:ARG458 3.9 29.2 1.0 CG A:LEU482 3.9 14.6 1.0 CA A:LEU482 4.0 12.5 1.0 NH1 A:ARG458 4.0 43.8 1.0 CZ B:ARG800 4.1 66.9 1.0 NE B:ARG800 4.2 58.8 1.0 HD2 B:ARG800 4.2 74.9 1.0 HE B:ARG800 4.3 70.5 1.0 NH2 B:ARG800 4.3 60.0 1.0 O A:ILE480 4.3 15.8 1.0 HH21 B:ARG800 4.3 72.0 1.0 CD1 A:LEU482 4.4 17.3 1.0 CZ A:ARG458 4.4 26.9 1.0 HB3 A:ARG481 4.5 22.8 1.0 O A:LEU482 4.5 15.2 1.0 HG2 A:ARG481 4.5 27.0 1.0 HH21 A:ARG458 4.5 35.0 1.0 CZ A:PHE459 4.5 22.3 1.0 NH1 B:ARG800 4.6 68.0 1.0 HH22 B:ARG800 4.6 72.0 1.0 CD B:ARG800 4.6 62.4 1.0 CB A:ARG481 4.7 19.0 1.0 HD3 B:ARG800 4.7 74.9 1.0 HB3 A:LEU482 4.7 15.1 1.0 HH11 A:ARG458 4.7 52.6 1.0 N A:ARG481 4.7 14.3 1.0 HA A:LEU482 4.8 15.0 1.0 C A:LEU482 4.8 15.8 1.0 HD11 A:LEU482 4.8 20.7 1.0 HH11 B:ARG800 4.8 81.6 1.0 HH12 B:ARG800 4.9 81.6 1.0 HE2 A:PHE459 4.9 24.7 1.0 C A:ILE480 4.9 15.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 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 GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl903 b:17.9 occ:0.50 HZ1 B:LYS531 2.4 16.1 1.0 O B:HOH1037 3.1 20.8 1.0 NZ B:LYS531 3.3 13.4 1.0 HZ3 B:LYS531 3.3 16.1 1.0 HG3 B:LYS531 3.4 21.1 1.0 HG2 B:LYS531 3.6 21.1 1.0 HD3 B:ARG775 3.7 23.8 1.0 HZ2 B:LYS531 3.8 16.1 1.0 HH11 B:ARG775 4.0 45.8 1.0 CG B:LYS531 4.0 17.6 1.0 HG1 B:THR779 4.0 12.5 1.0 HE3 B:LYS531 4.0 13.9 1.0 NH1 B:ARG775 4.1 38.1 1.0 CE B:LYS531 4.2 11.6 1.0 O B:PHE529 4.2 9.0 1.0 HH12 B:ARG775 4.3 45.8 1.0 CZ B:ARG775 4.3 46.5 1.0 CD B:ARG775 4.5 19.8 1.0 NE B:ARG775 4.5 25.9 1.0 H B:LYS531 4.6 8.2 1.0 N B:LYS531 4.7 6.8 1.0 CD B:LYS531 4.7 19.9 1.0 HA B:LYS531 4.7 10.7 1.0 HD2 B:ARG775 4.7 23.8 1.0 OG1 B:THR779 4.8 10.4 1.0 HG21 B:THR779 4.8 13.0 1.0 NH2 B:ARG775 4.9 34.8 1.0 HA B:SER530 5.0 8.1 1.0 HE B:ARG775 5.0 31.1 1.0 C B:SER530 5.0 7.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 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 GLUK2 Ligand-Binding Domain in Complex with L-Glutamate and BPAM344 at 1.60 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl904 b:37.7 occ:1.00 H B:LEU482 2.2 21.0 1.0 O B:HOH1106 2.7 31.2 1.0 HA B:ARG481 2.8 20.6 1.0 N B:LEU482 3.0 17.5 1.0 HB2 B:LEU482 3.1 17.7 1.0 O B:HOH1017 3.2 35.0 1.0 HG B:LEU482 3.3 22.7 1.0 HH22 B:ARG458 3.4 37.9 1.0 HZ B:PHE459 3.5 30.6 1.0 CA B:ARG481 3.7 17.2 1.0 HH12 B:ARG458 3.7 48.3 1.0 CB B:LEU482 3.8 14.7 1.0 C B:ARG481 3.8 20.8 1.0 HD12 B:LEU482 3.8 23.2 1.0 CG B:LEU482 4.0 18.9 1.0 CA B:LEU482 4.0 15.1 1.0 O B:ILE480 4.2 17.9 1.0 NH2 B:ARG458 4.2 31.6 1.0 HB3 B:ARG481 4.3 23.9 1.0 HG2 B:ARG481 4.3 27.4 1.0 CD1 B:LEU482 4.4 19.4 1.0 CZ B:PHE459 4.4 25.5 1.0 NH1 B:ARG458 4.4 40.2 1.0 CB B:ARG481 4.5 19.9 1.0 O B:LEU482 4.6 17.9 1.0 N B:ARG481 4.7 15.4 1.0 HB3 B:LEU482 4.7 17.7 1.0 HA B:LEU482 4.7 18.1 1.0 HH21 B:ARG458 4.7 37.9 1.0 CZ B:ARG458 4.8 24.9 1.0 C B:LEU482 4.8 14.8 1.0 C B:ILE480 4.8 15.8 1.0 HD11 B:LEU482 4.9 23.2 1.0 HE2 B:PHE459 4.9 28.4 1.0 HZ B:PHE446 5.0 38.9 1.0 CG B:ARG481 5.0 22.8 1.0

Y.Bay, M.Egeberg Jeppesen, K.Frydenvang, P.Francotte, B.Pirotte, D.S.Pickering, A.S.Kristensen, J.S.Kastrup. The Positive Allosteric Modulator BPAM344 and L-Glutamate Introduce An Active-Like Structure of the Ligand-Binding Domain of GLUK2. Febs Lett. V. 598 743 2024.
ISSN: ISSN 0014-5793
PubMed: 38369668
DOI: 10.1002/1873-3468.14824