Bromine in PDB 2qs1: Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution

The structure of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution, PDB code: 2qs1 was solved by G.M.Alushin, D.E.Jane, M.L.Mayer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.57 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	97.823, 97.816, 129.043, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 21.9

The structure of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution (pdb code 2qs1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution, PDB code: 2qs1:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:43.7 occ:0.25 BR26 A:UB1603 0.0 43.7 0.2 C19 A:UB1603 2.0 43.1 1.0 C18 A:UB1603 3.1 42.6 1.0 S20 A:UB1603 3.3 45.2 1.0 O A:HOH714 3.4 46.0 1.0 BR25 A:UB1603 3.6 41.0 0.8 O A:HOH761 4.2 50.2 1.0 CG1 A:VAL137 4.2 48.5 1.0 OG A:SER173 4.4 56.8 1.0 C17 A:UB1603 4.4 42.1 1.0 O A:HOH639 4.4 38.8 1.0 C21 A:UB1603 4.5 42.9 1.0 O A:HOH672 4.8 46.9 1.0 N A:SER173 4.9 56.0 1.0 CB A:VAL137 5.0 48.4 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br603 b:41.0 occ:0.75 BR25 A:UB1603 0.0 41.0 0.8 C18 A:UB1603 2.0 42.6 1.0 C19 A:UB1603 3.0 43.1 1.0 C17 A:UB1603 3.1 42.1 1.0 N3 A:UB1603 3.1 38.7 1.0 C2 A:UB1603 3.4 36.8 1.0 OE2 A:GLU13 3.4 21.5 1.0 C4 A:UB1603 3.5 37.9 1.0 C16 A:UB1603 3.5 40.5 1.0 BR26 A:UB1603 3.6 43.7 0.2 O A:HOH761 3.6 50.2 1.0 O14 A:UB1603 3.8 37.8 1.0 CD A:GLU13 3.8 22.0 1.0 OE1 A:GLU13 3.9 23.3 1.0 O A:HOH639 3.9 38.8 1.0 C1 A:UB1603 3.9 36.9 1.0 N5 A:UB1603 4.0 36.3 1.0 O15 A:UB1603 4.0 37.3 1.0 C6 A:UB1603 4.2 36.9 1.0 C21 A:UB1603 4.3 42.9 1.0 OG A:SER173 4.3 56.8 1.0 O A:HOH714 4.5 46.0 1.0 S20 A:UB1603 4.5 45.2 1.0 OH A:TYR61 4.8 20.7 1.0 C13 A:UB1603 4.8 37.6 1.0 CE1 A:TYR61 4.9 19.1 1.0 C7 A:UB1603 4.9 36.2 1.0 O A:HOH672 5.0 46.9 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Br602 b:43.9 occ:0.25 BR26 B:UB1602 0.0 43.9 0.2 C19 B:UB1602 2.0 43.4 1.0 C18 B:UB1602 3.1 43.1 1.0 S20 B:UB1602 3.3 45.3 1.0 O B:HOH718 3.6 47.6 1.0 BR25 B:UB1602 3.6 41.8 0.8 CG1 B:VAL137 4.2 47.5 1.0 O B:HOH736 4.2 45.8 1.0 OG B:SER173 4.4 56.8 1.0 C17 B:UB1602 4.4 42.5 1.0 O B:HOH638 4.5 37.8 1.0 C21 B:UB1602 4.5 43.3 1.0 O B:HOH767 4.8 47.5 1.0 O B:HOH765 4.9 53.5 1.0 CB B:VAL137 4.9 47.5 1.0 N B:SER173 4.9 56.2 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the GLUR5 Ligand Binding Core Dimer in Complex with UBP315 at 1.80 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Br602 b:41.8 occ:0.75 BR25 B:UB1602 0.0 41.8 0.8 C18 B:UB1602 2.0 43.1 1.0 C19 B:UB1602 3.0 43.4 1.0 C17 B:UB1602 3.1 42.5 1.0 N3 B:UB1602 3.2 38.7 1.0 C2 B:UB1602 3.4 37.2 1.0 OE2 B:GLU13 3.4 20.8 1.0 C4 B:UB1602 3.5 38.0 1.0 C16 B:UB1602 3.5 40.8 1.0 BR26 B:UB1602 3.6 43.9 0.2 O B:HOH736 3.7 45.8 1.0 O B:HOH638 3.8 37.8 1.0 O14 B:UB1602 3.9 38.4 1.0 CD B:GLU13 3.9 21.7 1.0 OE1 B:GLU13 3.9 23.3 1.0 C1 B:UB1602 3.9 36.9 1.0 O15 B:UB1602 4.0 37.2 1.0 N5 B:UB1602 4.0 36.4 1.0 C6 B:UB1602 4.2 37.3 1.0 OG B:SER173 4.3 56.8 1.0 C21 B:UB1602 4.3 43.3 1.0 S20 B:UB1602 4.5 45.3 1.0 O B:HOH718 4.6 47.6 1.0 OH B:TYR61 4.8 21.1 1.0 C13 B:UB1602 4.9 37.7 1.0 CE1 B:TYR61 4.9 20.5 1.0 O B:HOH767 4.9 47.5 1.0 C7 B:UB1602 4.9 36.3 1.0

G.M.Alushin, D.Jane, M.L.Mayer. Binding Site and Ligand Flexibility Revealed By High Resolution Crystal Structures of GLUK1 Competitive Antagonists. Neuropharmacology V. 60 126 2011.
ISSN: ISSN 0028-3908
PubMed: 20558186
DOI: 10.1016/J.NEUROPHARM.2010.06.002