Chlorine in PDB 8bst: Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution

The structure of Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution, PDB code: 8bst was solved by R.Venskutonyte, K.Frydenvang, J.S.Kastrup, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.88 / 2.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.412, 101.597, 83.407, 90, 111.99, 90
R / Rfree (%)	20.4 / 23.8

The structure of Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution also contains other interesting chemical elements:

Zinc

(Zn)

13 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution (pdb code 8bst). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution, PDB code: 8bst:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A 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 Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl907 b:56.3 occ:1.00 N A:PHE449 3.0 43.1 1.0 CA A:MET448 3.6 40.6 1.0 CB A:MET448 3.7 39.7 1.0 CB A:PHE449 3.8 39.0 1.0 C A:MET448 3.8 39.4 1.0 CA A:PHE449 3.9 47.5 1.0 O A:PHE449 4.1 53.5 1.0 CG A:MET448 4.4 45.1 1.0 C A:PHE449 4.5 49.9 1.0 CG A:PHE449 4.6 44.0 1.0 CD2 A:LEU442 4.6 41.1 1.0 CD2 A:PHE449 4.7 42.2 1.0 CD1 A:LEU442 4.9 40.8 1.0 CB A:LEU442 5.0 40.6 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A 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 Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl908 b:90.0 occ:1.00 CD A:PRO715 3.4 107.0 1.0 OG A:SER716 3.5 69.2 1.0 N A:SER716 3.8 85.0 1.0 N A:PRO715 3.8 107.1 1.0 CB A:SER716 4.0 70.4 1.0 CA A:LYS714 4.0 88.9 1.0 C A:LYS714 4.2 91.4 1.0 CB A:LYS714 4.3 100.5 1.0 CG A:PRO715 4.5 105.5 1.0 CA A:SER716 4.5 67.2 1.0 CA A:PRO715 4.7 100.9 1.0 C A:PRO715 4.7 105.0 1.0 CB A:PRO715 4.8 101.4 1.0 CG A:LYS714 4.8 120.4 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A 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 Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl908 b:42.9 occ:1.00 NZ B:LYS533 3.0 29.4 1.0 NZ A:LYS533 3.5 32.4 1.0 CG B:LYS533 3.7 31.4 1.0 CG A:LYS533 3.9 36.9 1.0 O A:PHE531 3.9 38.4 1.0 NH1 A:ARG776 4.0 45.0 1.0 NH1 B:ARG776 4.1 32.9 1.0 CE B:LYS533 4.1 29.6 1.0 O B:PHE531 4.1 30.6 1.0 CE A:LYS533 4.5 30.8 1.0 CD B:LYS533 4.5 28.8 1.0 N A:LYS533 4.5 27.7 1.0 N B:LYS533 4.5 26.6 1.0 CZ A:ARG776 4.5 46.6 1.0 CZ B:ARG776 4.5 42.3 1.0 OG1 B:THR780 4.6 26.8 1.0 CD B:ARG776 4.7 34.4 1.0 C A:SER532 4.8 38.5 1.0 CA A:LYS533 4.8 25.5 1.0 CB B:LYS533 4.8 26.9 1.0 NE B:ARG776 4.8 54.6 1.0 CD A:LYS533 4.8 29.1 1.0 CA B:LYS533 4.8 28.4 1.0 CD A:ARG776 4.8 40.0 1.0 C B:SER532 4.9 29.0 1.0 NE A:ARG776 4.9 46.5 1.0 OG1 A:THR780 4.9 42.3 1.0 CB A:LYS533 4.9 26.4 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A 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 Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl909 b:74.7 occ:1.00 N B:PHE449 3.3 41.9 1.0 CA B:MET448 3.8 38.8 1.0 CB B:MET448 3.9 39.4 1.0 CB B:PHE449 4.1 51.6 1.0 C B:MET448 4.1 42.7 1.0 CA B:PHE449 4.3 47.0 1.0 CG B:MET448 4.5 51.2 1.0 O B:PHE449 4.6 45.9 1.0 CG B:PHE449 4.7 49.6 1.0 CD2 B:PHE449 4.7 48.1 1.0 OE2 B:GLU444 4.7 91.9 1.0 CD2 B:LEU442 5.0 40.7 1.0 C B:PHE449 5.0 46.5 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl904 b:48.0 occ:1.00 O C:HOH1003 2.7 39.0 1.0 NZ D:LYS533 3.2 37.6 1.0 NZ C:LYS533 3.3 36.5 1.0 CG C:LYS533 3.6 36.8 1.0 CG D:LYS533 3.8 35.8 1.0 O C:PHE531 3.9 38.1 1.0 NH1 D:ARG776 4.1 43.9 1.0 NH1 C:ARG776 4.2 43.1 1.0 O D:PHE531 4.2 45.6 1.0 CE D:LYS533 4.2 42.2 1.0 N C:LYS533 4.2 30.5 1.0 CE C:LYS533 4.3 39.4 1.0 OG1 C:THR780 4.4 37.6 1.0 CD C:LYS533 4.5 42.5 1.0 CZ C:ARG776 4.6 51.6 1.0 CA C:LYS533 4.6 32.5 1.0 C C:SER532 4.6 31.5 1.0 CB C:LYS533 4.6 31.1 1.0 CD D:LYS533 4.6 36.6 1.0 N D:LYS533 4.7 34.5 1.0 CZ D:ARG776 4.7 46.4 1.0 CD C:ARG776 4.7 39.3 1.0 NE C:ARG776 4.8 61.1 1.0 CA D:LYS533 4.9 37.9 1.0 C D:SER532 5.0 38.2 1.0 CB D:LYS533 5.0 35.2 1.0 CA C:SER532 5.0 30.6 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl904 b:55.6 occ:1.00 N D:LEU485 3.2 39.5 1.0 CA D:ARG484 3.5 48.4 1.0 NH2 D:ARG461 3.5 50.1 1.0 NH1 D:ARG461 3.6 53.0 1.0 C1 D:GOL908 3.7 51.7 1.0 O D:ILE483 3.8 52.0 1.0 C D:ARG484 3.8 40.1 1.0 O1 D:GOL908 3.9 52.2 1.0 CZ D:ARG461 4.0 45.7 1.0 CB D:LEU485 4.1 44.2 1.0 CA D:LEU485 4.2 42.2 1.0 CG D:LEU485 4.2 39.9 1.0 O3 D:GOL908 4.3 57.2 1.0 CB D:ARG484 4.3 40.8 1.0 N D:ARG484 4.4 50.4 1.0 C D:ILE483 4.5 49.5 1.0 CZ D:PHE462 4.5 45.8 1.0 C2 D:GOL908 4.6 55.2 1.0 CG D:ARG484 4.8 45.2 1.0 O D:HOH1010 4.8 53.5 1.0 O D:LEU485 4.9 49.1 1.0 CD1 D:LEU485 4.9 40.9 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of the Kainate Receptor GLUK3-H523A Ligand Binding Domain in Complex with Kainate at 2.7A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl905 b:46.3 occ:1.00 O D:HOH1028 3.8 30.4 1.0 ND2 D:ASN459 4.0 45.1 1.0 CB D:ASN459 4.1 45.6 1.0 O D:HOH1025 4.4 36.9 1.0 CG D:ASN459 4.6 48.3 1.0

Y.Bay, R.Venskutonyte, S.M.Frantsen, T.S.Thorsen, M.Musgaard, K.Frydenvang, P.Francotte, B.Pirotte, P.C.Biggin, A.S.Kristensen, T.Boesen, D.S.Pickering, M.Gajhede, J.S.Kastrup. Small Molecule Positive Allosteric Modulation of Homomeric Kainate Receptors GLUK1-3: Development of Screening Assays and Insight Into GLUK3 Structure To Be Published.