Bromine in PDB 1mxu: Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments)

The structure of Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments), PDB code: 1mxu was solved by R.Jin, E.Gouaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.37 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.292, 163.403, 48.072, 90.00, 90.00, 90.00
R / Rfree (%)	21.1 / 23.4

The structure of Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments) also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Bromine atom in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments) (pdb code 1mxu). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments), PDB code: 1mxu:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments)


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 GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br300 b:32.1 occ:1.00 BR5 A:BWD300 0.0 32.1 1.0 C5 A:BWD300 1.9 22.2 1.0 C6 A:BWD300 2.8 20.2 1.0 C4 A:BWD300 3.0 21.0 1.0 O4 A:BWD300 3.2 22.4 1.0 O A:HOH741 3.4 23.6 1.0 OG1 A:THR174 3.7 20.9 1.0 CE A:MET196 3.7 17.9 1.0 CB A:MET196 3.8 12.9 1.0 CG A:MET196 3.8 15.7 1.0 OE1 A:GLU193 4.1 17.9 1.0 N1 A:BWD300 4.1 18.6 1.0 N3 A:BWD300 4.2 19.5 1.0 CD A:GLU13 4.3 23.6 1.0 OE2 A:GLU13 4.3 23.4 1.0 O A:HOH750 4.4 23.7 1.0 OE1 A:GLU13 4.4 25.5 1.0 CB A:GLU193 4.6 15.2 1.0 SD A:MET196 4.6 20.1 1.0 OH A:TYR220 4.7 14.8 1.0 OH A:TYR61 4.7 17.1 1.0 C2 A:BWD300 4.8 18.9 1.0 CG A:GLU13 4.8 21.4 1.0 CG A:GLU193 4.8 15.6 1.0 N A:GLU193 4.8 13.8 1.0 CD A:GLU193 4.8 18.2 1.0 CB A:THR174 4.9 18.3 1.0 CG2 A:THR174 4.9 16.1 1.0

Bromine binding site 2 out of 3 in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments)


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 GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments) within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:31.9 occ:1.00 BR5 B:BWD301 0.0 31.9 1.0 C5 B:BWD301 1.9 19.9 1.0 C6 B:BWD301 2.8 16.8 1.0 C4 B:BWD301 2.9 19.1 1.0 O4 B:BWD301 3.2 17.6 1.0 O B:HOH729 3.4 17.6 1.0 OG1 B:THR174 3.6 16.3 1.0 CB B:MET196 3.8 18.0 1.0 CE B:MET196 3.9 25.0 1.0 CG B:MET196 3.9 23.3 1.0 OE1 B:GLU193 4.1 15.2 1.0 N1 B:BWD301 4.1 17.6 1.0 N3 B:BWD301 4.2 17.4 1.0 O B:HOH851 4.2 29.6 1.0 OE2 B:GLU13 4.3 26.4 1.0 CB B:GLU193 4.5 11.4 1.0 CD B:GLU13 4.5 26.2 1.0 OH B:TYR61 4.6 17.2 1.0 N B:GLU193 4.7 10.5 1.0 CG B:GLU193 4.7 14.6 1.0 SD B:MET196 4.7 28.9 1.0 C2 B:BWD301 4.7 16.8 1.0 CB B:THR174 4.7 17.4 1.0 CG2 B:THR174 4.8 16.9 1.0 OH B:TYR220 4.8 12.4 1.0 CD B:GLU193 4.8 14.3 1.0 OE1 B:GLU13 4.9 28.9 1.0 CG B:GLU13 4.9 25.6 1.0

Bromine binding site 3 out of 3 in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments)


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 GLUR2 Ligand Binding Core (S1S2J) in Complex with Bromo-Willardiine (Control For the Crystal Titration Experiments) within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:40.9 occ:1.00 BR5 C:BWD302 0.0 40.9 1.0 C5 C:BWD302 1.9 28.3 1.0 C6 C:BWD302 2.8 26.3 1.0 C4 C:BWD302 2.9 26.6 1.0 O4 C:BWD302 3.2 25.5 1.0 O C:HOH720 3.5 26.3 1.0 OG1 C:THR174 3.6 28.4 1.0 CB C:MET196 3.8 28.9 1.0 CE C:MET196 3.8 38.5 1.0 CG C:MET196 3.9 33.4 1.0 O C:HOH732 4.0 33.4 1.0 OE1 C:GLU193 4.1 21.0 1.0 N1 C:BWD302 4.1 24.9 1.0 N3 C:BWD302 4.2 24.7 1.0 OE2 C:GLU13 4.2 31.5 1.0 CB C:GLU193 4.5 21.2 1.0 CD C:GLU13 4.5 32.4 1.0 CG2 C:THR174 4.6 27.6 1.0 N C:GLU193 4.6 20.4 1.0 CG C:GLU193 4.7 20.3 1.0 CB C:THR174 4.7 28.8 1.0 OH C:TYR61 4.7 23.4 1.0 SD C:MET196 4.7 38.6 1.0 C2 C:BWD302 4.7 24.1 1.0 CD C:GLU193 4.8 22.4 1.0 CG C:GLU13 4.9 31.0 1.0 OH C:TYR220 4.9 19.2 1.0 CB C:LEU192 5.0 19.8 1.0

R.Jin, E.Gouaux. Probing the Function, Conformational Plasticity, and Dimer-Dimer Contacts of the GLUR2 Ligand-Binding Core: Studies of 5-Substituted Willardiines and GLUR2 S1S2 in the Crystal Biochemistry V. 42 5201 2003.
ISSN: ISSN 0006-2960
PubMed: 12731861
DOI: 10.1021/BI020632T