Iodine in PDB 3t96: Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2

The structure of Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2, PDB code: 3t96 was solved by A.H.Ahmed, S.Wang, H.H.Chuang, R.E.Oswald, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.99 / 1.87
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.793, 114.351, 163.547, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.9

The structure of Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2 also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Iodine atom in the Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2 (pdb code 3t96). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2, PDB code: 3t96:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:59.6 occ:1.00 I5 B:IWD601 0.0 59.6 1.0 C5 B:IWD601 2.2 20.1 1.0 C6 B:IWD601 3.0 16.3 1.0 C4 B:IWD601 3.3 13.8 1.0 OG1 B:THR174 3.5 24.6 1.0 O4 B:IWD601 3.8 16.8 1.0 CB B:MET196 3.8 18.2 1.0 CE B:MET196 3.8 23.7 1.0 CG B:MET196 4.0 18.3 1.0 O B:HOH336 4.0 23.3 1.0 OE2 B:GLU13 4.0 23.1 1.0 O B:HOH275 4.1 17.2 1.0 OE1 B:GLU193 4.2 17.3 1.0 OH B:TYR61 4.3 20.1 1.0 N1 B:IWD601 4.4 14.8 1.0 CD B:GLU13 4.4 25.0 1.0 OH B:TYR220 4.5 13.9 1.0 CB B:THR174 4.6 18.2 1.0 CG2 B:THR174 4.6 18.5 1.0 N3 B:IWD601 4.6 17.6 1.0 CG B:GLU13 4.7 21.2 1.0 CB B:GLU193 4.7 15.9 1.0 SD B:MET196 4.8 23.6 1.0

Iodine binding site 2 out of 3 in the Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2 within 5.0Å range: probe atom residue distance (Å) B Occ D:I601 b:57.7 occ:1.00 I5 D:IWD601 0.0 57.7 1.0 C5 D:IWD601 2.1 22.3 1.0 C6 D:IWD601 3.0 19.7 1.0 C4 D:IWD601 3.2 18.9 1.0 O4 D:IWD601 3.5 19.4 1.0 OG1 D:THR174 3.6 23.9 1.0 CB D:MET196 3.8 20.2 1.0 O D:HOH280 4.0 21.8 1.0 CE D:MET196 4.0 27.1 1.0 CG D:MET196 4.1 23.9 1.0 OE1 D:GLU193 4.2 16.2 1.0 O D:HOH318 4.2 28.7 1.0 N1 D:IWD601 4.3 18.2 1.0 CB D:GLU193 4.4 16.9 1.0 OE2 D:GLU13 4.5 27.8 1.0 CG2 D:THR174 4.5 21.6 1.0 OH D:TYR61 4.5 21.1 1.0 N3 D:IWD601 4.5 19.8 1.0 CB D:THR174 4.6 22.0 1.0 OH D:TYR220 4.6 17.2 1.0 CD D:GLU13 4.7 28.3 1.0 N D:GLU193 4.7 17.3 1.0 CG D:GLU13 4.9 25.9 1.0 SD D:MET196 5.0 28.8 1.0 C2 D:IWD601 5.0 18.2 1.0 CD D:GLU193 5.0 17.1 1.0

Iodine binding site 3 out of 3 in the Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Iodowillardiine Bound to A Double Cysteine Mutant (A452C/S652C) of the Ligand Binding Domain of GLUA2 within 5.0Å range: probe atom residue distance (Å) B Occ F:I601 b:53.5 occ:1.00 I5 F:IWD601 0.0 53.5 1.0 C5 F:IWD601 2.1 14.8 1.0 O F:HOH294 2.2 5.6 1.0 C6 F:IWD601 3.0 12.3 1.0 C4 F:IWD601 3.2 11.0 1.0 O4 F:IWD601 3.4 16.2 1.0 OG1 F:THR174 3.5 18.2 1.0 O F:HOH3 3.7 17.2 1.0 O F:HOH742 3.8 21.0 1.0 CB F:MET196 3.8 15.2 1.0 CG F:MET196 4.2 16.7 1.0 OE1 F:GLU193 4.2 14.2 1.0 CE F:MET196 4.2 21.9 1.0 N1 F:IWD601 4.3 13.1 1.0 CB F:GLU193 4.4 12.2 1.0 N3 F:IWD601 4.5 14.5 1.0 OE2 F:GLU13 4.5 24.7 1.0 OH F:TYR61 4.6 17.4 1.0 CG2 F:THR174 4.6 13.8 1.0 CB F:THR174 4.6 14.2 1.0 OH F:TYR220 4.6 14.4 1.0 N F:GLU193 4.7 11.3 1.0 CD F:GLU13 4.8 23.9 1.0 CG F:GLU193 4.9 12.8 1.0 CD F:GLU193 4.9 13.7 1.0 C2 F:IWD601 4.9 13.7 1.0

A.H.Ahmed, S.Wang, H.H.Chuang, R.E.Oswald. Mechanism of Ampa Receptor Activation By Partial Agonists: Disulfide Trapping of Closed Lobe Conformations. J.Biol.Chem. V. 286 35257 2011.
ISSN: ISSN 0021-9258
PubMed: 21846932
DOI: 10.1074/JBC.M111.269001