Iodine in PDB 1mqg: Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution

The structure of Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution, PDB code: 1mqg was solved by R.Jin, T.G.Banke, M.L.Mayer, S.F.Traynelis, E.Gouaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.71 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.006, 88.716, 58.907, 90.00, 99.24, 90.00
R / Rfree (%)	18.5 / 23.3

The binding sites of Iodine atom in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution (pdb code 1mqg). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution, PDB code: 1mqg:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:47.6 occ:1.00 I5 A:IWD301 0.0 47.6 1.0 C5 A:IWD301 2.1 31.6 1.0 C6 A:IWD301 3.0 28.4 1.0 C4 A:IWD301 3.1 29.5 1.0 O4 A:IWD301 3.4 29.4 1.0 CE A:MET196 3.5 20.5 1.0 OE2 A:GLU13 3.7 35.6 1.0 O A:HOH553 3.7 27.7 1.0 O A:HOH515 3.9 17.1 1.0 CB A:MET196 4.0 18.9 1.0 OG1 A:THR174 4.0 21.2 1.0 CG A:MET196 4.1 22.9 1.0 CD A:GLU13 4.3 33.5 1.0 N1 A:IWD301 4.3 22.5 1.0 N3 A:IWD301 4.4 23.8 1.0 OE1 A:GLU193 4.4 19.0 1.0 CG A:GLU13 4.4 32.1 1.0 OH A:TYR61 4.5 25.8 1.0 OH A:TYR220 4.6 15.7 1.0 SD A:MET196 4.7 26.5 1.0 O A:HOH566 4.8 34.9 1.0 C2 A:IWD301 4.9 22.1 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:40.0 occ:0.60 I5 B:IWD302 0.0 40.0 0.6 C4 B:IWD302 1.4 33.5 0.4 O4 B:IWD302 1.4 34.0 0.4 C5 B:IWD302 1.5 34.9 0.4 C5 B:IWD302 2.1 31.3 0.6 I5 B:IWD302 2.1 42.8 0.4 N3 B:IWD302 2.7 30.7 0.4 C6 B:IWD302 2.8 32.9 0.4 C6 B:IWD302 3.0 31.6 0.6 C4 B:IWD302 3.1 30.8 0.6 O4 B:IWD302 3.3 26.3 0.6 O B:HOH515 3.4 29.2 1.0 CB B:MET196 3.6 22.4 1.0 OE2 B:GLU13 3.6 38.5 1.0 N1 B:IWD302 3.7 29.2 0.4 C2 B:IWD302 3.7 28.9 0.4 CG B:MET196 3.9 28.1 1.0 CE B:MET196 3.9 30.1 1.0 OG1 B:THR174 4.0 25.6 1.0 OE1 B:GLU193 4.0 21.5 1.0 N1 B:IWD302 4.3 30.0 0.6 N3 B:IWD302 4.3 30.1 0.6 CD B:GLU13 4.5 37.6 1.0 OH B:TYR61 4.7 28.3 1.0 OH B:TYR220 4.7 14.8 1.0 CB B:GLU193 4.7 21.7 1.0 SD B:MET196 4.8 30.5 1.0 CG B:GLU13 4.8 34.4 1.0 O2 B:IWD302 4.8 27.4 0.4 CD B:GLU193 4.9 22.6 1.0 C2 B:IWD302 4.9 29.7 0.6 CG B:GLU193 5.0 21.9 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of the GLUR2 Ligand Binding Core (S1S2J) in Complex with Iodo-Willardiine at 2.15 Angstroms Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:42.8 occ:0.40 I5 B:IWD302 0.0 42.8 0.4 C5 B:IWD302 2.1 34.9 0.4 I5 B:IWD302 2.1 40.0 0.6 C6 B:IWD302 3.0 32.9 0.4 C4 B:IWD302 3.1 33.5 0.4 O4 B:IWD302 3.3 34.0 0.4 CE B:MET196 3.4 30.1 1.0 C5 B:IWD302 3.5 31.3 0.6 CE2 B:TYR16 3.6 21.6 1.0 OE2 B:GLU13 3.6 38.5 1.0 CG B:GLU13 3.8 34.4 1.0 C6 B:IWD302 3.8 31.6 0.6 OH B:TYR220 3.9 14.8 1.0 OH B:TYR61 4.0 28.3 1.0 CB B:MET196 4.1 22.4 1.0 CD B:GLU13 4.1 37.6 1.0 OE1 B:GLU193 4.2 21.5 1.0 CB B:PRO89 4.3 20.2 1.0 N1 B:IWD302 4.3 29.2 0.4 N3 B:IWD302 4.3 30.7 0.4 CG B:PRO89 4.4 22.6 1.0 CD2 B:TYR16 4.4 21.3 1.0 OH B:TYR16 4.4 27.0 1.0 CZ B:TYR16 4.5 21.0 1.0 CG B:MET196 4.5 28.1 1.0 SD B:MET196 4.8 30.5 1.0 OG1 B:THR195 4.8 27.0 1.0 CZ B:TYR220 4.9 16.5 1.0 C4 B:IWD302 4.9 30.8 0.6 C2 B:IWD302 4.9 28.9 0.4 CB B:GLU13 5.0 30.1 1.0

R.Jin, T.G.Banke, M.L.Mayer, S.F.Traynelis, E.Gouaux. Structural Basis For Partial Agonist Action at Ionotropic Glutamate Receptors Nat.Neurosci. V. 6 803 2003.
ISSN: ISSN 1097-6256
PubMed: 12872125
DOI: 10.1038/NN1091