Iodine in PDB 8qsh: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848)., PDB code: 8qsh was solved by M.Konstantinidou, H.Vickery, M.A.M.Pennings, J.Virta, E.J.Visser, M.C.M.Oetelaar, M.Overmans, J.Neitz, C.Ottmann, L.Brunsveld, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.38 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.184, 89.999, 118.089, 90, 90, 90
R / Rfree (%)	19 / 21.5

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848). also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	7 atoms

The binding sites of Iodine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848). (pdb code 8qsh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848)., PDB code: 8qsh:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:32.2 occ:1.00 I1 A:WQI301 0.0 32.2 1.0 C10 A:WQI301 2.2 20.8 1.0 C9 A:WQI301 3.1 18.1 1.0 C11 A:WQI301 3.1 17.9 1.0 OD1 A:ASP215 3.8 25.0 1.0 CB A:ASP215 4.0 18.1 1.0 CG2 H:VAL218 4.0 20.8 1.0 CD2 A:LEU218 4.1 22.2 1.0 CD1 A:ILE219 4.1 12.9 1.0 CG A:ASP215 4.2 25.4 1.0 O A:ASP215 4.3 10.3 1.0 CA A:ASP215 4.3 14.4 1.0 C8 A:WQI301 4.4 16.7 1.0 CG1 A:ILE219 4.4 11.3 1.0 C12 A:WQI301 4.4 16.7 1.0 CB H:MET220 4.5 19.2 1.0 CG H:MET220 4.5 20.4 1.0 CG H:PRO216 4.7 14.7 1.0 C A:ASP215 4.7 14.0 1.0 CA H:MET220 4.8 18.4 1.0 CG A:LEU218 4.8 21.0 1.0 C7 A:WQI301 5.0 15.1 1.0 CB A:LEU218 5.0 16.4 1.0

Iodine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848).


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ J:I301 b:66.2 occ:1.00 I1 J:WQI301 0.0 66.2 1.0 C10 J:WQI301 2.1 32.2 1.0 C11 J:WQI301 3.1 27.2 1.0 C9 J:WQI301 3.1 29.6 1.0 CG2 S:VAL218 4.0 28.7 1.0 OD1 J:ASP215 4.0 67.9 1.0 CD1 J:ILE219 4.1 27.4 1.0 C12 J:WQI301 4.4 24.3 1.0 C8 J:WQI301 4.4 23.6 1.0 CD2 J:LEU218 4.4 53.2 1.0 CG S:PRO216 4.5 21.5 1.0 CG1 J:ILE219 4.5 25.8 1.0 CB S:MET220 4.5 30.7 1.0 CG S:MET220 4.6 39.2 1.0 O J:ASP215 4.6 32.4 1.0 CB J:ASP215 4.8 45.0 1.0 CG J:ASP215 4.9 58.9 1.0 CA J:ASP215 4.9 38.6 1.0 C7 J:WQI301 4.9 25.6 1.0 CA S:MET220 4.9 32.1 1.0 CD S:PRO216 5.0 19.4 1.0

M.Konstantinidou, H.Vickery, M.A.M.Pennings, J.Virta, E.J.Visser, M.C.M.Oetelaar, M.Overmans, J.Neitz, C.Ottmann, L.Brunsveld, M.R.Arkin. Small Molecule Stabilization of the 14-3-3SIGMA/Craf Complex Inhibits the Mapk Pathway To Be Published.