Chlorine in PDB 3rtf: Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2

The structure of Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2, PDB code: 3rtf was solved by A.H.Ahmed, R.E.Oswald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.70 / 1.70
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.137, 113.928, 163.333, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 20.3

The structure of Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2 also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Chlorine atom in the Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2 (pdb code 3rtf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2, PDB code: 3rtf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl800 b:27.1 occ:1.00 CL5 B:CWD800 0.0 27.1 1.0 C5 B:CWD800 1.8 14.9 1.0 C6 B:CWD800 2.6 15.5 1.0 C4 B:CWD800 2.7 18.0 1.0 O4 B:CWD800 3.0 18.8 1.0 CE B:MET196 3.4 8.6 0.5 O B:HOH271 3.4 22.8 1.0 OG1 B:THR174 3.6 20.1 1.0 CG B:MET196 3.6 23.8 0.5 SD B:MET196 3.8 32.0 0.5 N1 B:CWD800 3.9 13.5 1.0 CB B:MET196 4.0 15.5 0.5 CB B:MET196 4.0 15.6 0.5 N3 B:CWD800 4.0 16.9 1.0 OE1 B:GLU193 4.1 15.6 1.0 CG B:MET196 4.1 16.5 0.5 CD B:GLU13 4.2 30.3 1.0 OE2 B:GLU13 4.2 24.1 1.0 OE1 B:GLU13 4.2 28.9 1.0 CB B:GLU193 4.5 15.5 1.0 C2 B:CWD800 4.5 16.1 1.0 N B:GLU193 4.6 13.1 1.0 OH B:TYR61 4.6 20.6 1.0 CB B:THR174 4.8 19.1 1.0 CD B:GLU193 4.8 15.8 1.0 CG B:GLU13 4.9 24.4 1.0 CG2 B:THR174 4.9 19.1 1.0 CG B:GLU193 4.9 14.0 1.0

Chlorine binding site 2 out of 3 in the Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl800 b:28.7 occ:1.00 CL5 D:CWD800 0.0 28.7 1.0 C5 D:CWD800 1.8 19.5 1.0 C6 D:CWD800 2.7 20.1 1.0 C4 D:CWD800 2.7 20.3 1.0 O4 D:CWD800 3.0 20.4 1.0 O D:HOH316 3.4 25.2 1.0 CG D:MET196 3.4 35.5 1.0 CE D:MET196 3.5 12.7 1.0 OG1 D:THR174 3.5 27.9 1.0 SD D:MET196 3.9 48.6 1.0 CB D:MET196 3.9 20.4 1.0 N1 D:CWD800 4.0 18.0 1.0 N3 D:CWD800 4.0 19.1 1.0 OE1 D:GLU13 4.1 27.0 1.0 OE1 D:GLU193 4.1 18.7 1.0 CD D:GLU13 4.1 30.8 1.0 OE2 D:GLU13 4.1 27.8 1.0 CB D:GLU193 4.3 16.6 1.0 N D:GLU193 4.4 16.6 1.0 C2 D:CWD800 4.5 19.6 1.0 CG D:GLU193 4.7 17.4 1.0 OH D:TYR61 4.7 22.3 1.0 CD D:GLU193 4.7 20.6 1.0 CB D:THR174 4.7 27.9 1.0 CG2 D:THR174 4.7 28.4 1.0 CG D:GLU13 4.9 23.2 1.0 CD2 D:LEU138 4.9 23.9 1.0 CA D:GLU193 4.9 16.3 1.0

Chlorine binding site 3 out of 3 in the Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Chlorowillardiine Bound to the Ligand Binding Domain of GLUA2 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl800 b:21.6 occ:1.00 CL5 F:CWD800 0.0 21.6 1.0 C5 F:CWD800 1.8 14.5 1.0 C6 F:CWD800 2.7 13.2 1.0 C4 F:CWD800 2.7 13.8 1.0 O4 F:CWD800 3.0 16.1 1.0 O F:HOH271 3.4 18.6 1.0 OG1 F:THR174 3.5 19.5 1.0 CE F:MET196 3.5 10.9 1.0 CG F:MET196 3.6 35.2 1.0 N1 F:CWD800 4.0 13.9 1.0 N3 F:CWD800 4.0 12.2 1.0 CB F:MET196 4.0 15.9 1.0 OE1 F:GLU13 4.0 26.8 1.0 SD F:MET196 4.1 44.2 1.0 CD F:GLU13 4.1 27.3 1.0 OE2 F:GLU13 4.1 24.1 1.0 OE1 F:GLU193 4.2 15.5 1.0 CB F:GLU193 4.4 12.2 1.0 C2 F:CWD800 4.5 12.5 1.0 N F:GLU193 4.5 11.3 1.0 CB F:THR174 4.7 20.0 1.0 OH F:TYR61 4.7 18.9 1.0 CG F:GLU193 4.8 15.7 1.0 CD F:GLU193 4.8 14.3 1.0 CG2 F:THR174 4.8 21.2 1.0 CG F:GLU13 4.8 22.2 1.0 CB F:LEU192 5.0 13.2 1.0

K.Poon, A.H.Ahmed, L.M.Nowak, R.E.Oswald. Mechanisms of Modal Activation of GLUA3 Receptors. Mol.Pharmacol. V. 80 49 2011.
ISSN: ISSN 0026-895X
PubMed: 21464198
DOI: 10.1124/MOL.111.071688