Chlorine in PDB 3ik6: Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide

The structure of Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide, PDB code: 3ik6 was solved by C.P.Ptak, 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)	24.02 / 2.10
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.541, 114.097, 163.377, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.5

The structure of Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide (pdb code 3ik6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide, PDB code: 3ik6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide


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 Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl800 b:70.6 occ:1.00 CL11 B:HCZ800 0.0 70.6 1.0 C10 B:HCZ800 1.8 46.6 1.0 C09 B:HCZ800 2.9 45.9 1.0 C05 B:HCZ800 2.9 48.9 1.0 O03 B:HCZ800 3.0 60.4 1.0 O B:HOH328 3.1 34.4 1.0 S02 B:HCZ800 3.5 70.9 1.0 O B:HOH343 3.6 47.1 1.0 OG B:SER108 3.7 50.6 1.0 N01 B:HCZ800 3.8 52.0 1.0 CB E:SER217 3.8 33.3 1.0 N B:SER108 3.9 25.2 1.0 CA B:MET107 4.1 24.2 1.0 O E:HOH405 4.1 47.3 1.0 O B:PHE106 4.2 27.5 1.0 O E:SER217 4.3 34.3 1.0 C B:MET107 4.3 27.7 1.0 C08 B:HCZ800 4.4 52.4 1.0 C06 B:HCZ800 4.4 47.7 1.0 CB B:SER108 4.4 41.0 1.0 N B:MET107 4.4 20.2 1.0 C B:PHE106 4.5 25.6 1.0 O B:HOH349 4.5 34.8 1.0 C E:SER217 4.6 34.9 1.0 OG E:SER217 4.8 40.9 1.0 O04 B:HCZ800 4.8 59.9 1.0 CA B:SER108 4.8 33.7 1.0 CA E:SER217 4.9 32.4 1.0 C07 B:HCZ800 4.9 48.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide


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 Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl262 b:66.2 occ:1.00 CL11 B:HCZ262 0.0 66.2 1.0 C10 B:HCZ262 1.8 46.0 1.0 O E:HOH291 2.7 37.5 1.0 C09 B:HCZ262 2.9 43.1 1.0 C05 B:HCZ262 2.9 50.8 1.0 O03 B:HCZ262 3.1 63.6 1.0 O E:HOH288 3.2 31.7 1.0 N E:SER108 3.5 30.4 1.0 S02 B:HCZ262 3.5 71.5 1.0 CA E:MET107 3.8 22.7 1.0 CB E:SER108 3.8 38.0 1.0 N01 B:HCZ262 3.8 49.6 1.0 C E:MET107 3.8 27.4 1.0 N E:MET107 4.0 23.9 1.0 CA E:SER108 4.2 34.4 1.0 CB B:SER217 4.2 39.7 1.0 C E:PHE106 4.4 26.0 1.0 C08 B:HCZ262 4.4 50.4 1.0 C06 B:HCZ262 4.4 47.9 1.0 O E:PHE106 4.4 24.4 1.0 O B:SER217 4.7 35.4 1.0 O E:MET107 4.7 27.1 1.0 O04 B:HCZ262 4.8 54.8 1.0 O E:PRO105 4.9 24.6 1.0 C07 B:HCZ262 4.9 51.9 1.0 O E:HOH367 4.9 36.9 1.0 C B:SER217 4.9 35.8 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide


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 Ampa Subunit GLUR2 Bound to the Allosteric Modulator, Chlorothiazide within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl800 b:67.9 occ:1.00 CL11 H:HCZ800 0.0 67.9 1.0 C10 H:HCZ800 1.8 42.7 1.0 O H:HOH343 2.8 36.8 1.0 C09 H:HCZ800 2.9 41.9 1.0 O H:HOH286 2.9 39.4 1.0 C05 H:HCZ800 2.9 50.1 1.0 O03 H:HCZ800 3.5 58.0 1.0 S02 H:HCZ800 3.6 76.3 1.0 N01 H:HCZ800 3.8 53.1 1.0 N H:SER108 3.8 25.1 1.0 CA H:MET107 3.8 23.7 1.0 O H:PHE106 3.9 24.4 1.0 N H:MET107 4.1 21.7 1.0 C H:MET107 4.1 27.5 1.0 C H:PHE106 4.1 23.3 1.0 C08 H:HCZ800 4.3 46.7 1.0 C06 H:HCZ800 4.4 43.6 1.0 CB H:SER108 4.4 35.0 1.0 O H:HOH294 4.5 31.5 1.0 CA H:SER108 4.7 31.5 1.0 O H:HOH422 4.7 44.4 1.0 C07 H:HCZ800 4.9 53.1 1.0 O H:PRO105 5.0 23.2 1.0

C.P.Ptak, A.H.Ahmed, R.E.Oswald. Probing the Allosteric Modulator Binding Site of GLUR2 with Thiazide Derivatives Biochemistry V. 48 8594 2009.
ISSN: ISSN 0006-2960
PubMed: 19673491
DOI: 10.1021/BI901127S