Iodine in PDB 8qse: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848)., PDB code: 8qse 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)	70.95 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.021, 88.813, 117.975, 90, 90, 90
R / Rfree (%)	17.4 / 20.5

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848). also contains other interesting chemical elements:

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

The binding sites of Iodine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848). (pdb code 8qse). 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, Braf Phosphopeptide (PS365) and Compound 23 (1083848)., PDB code: 8qse:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:36.2 occ:1.00 I1 A:WQI301 0.0 36.2 1.0 C10 A:WQI301 2.2 28.9 1.0 C9 A:WQI301 3.1 27.6 1.0 C11 A:WQI301 3.2 29.9 1.0 O A:ASP215 3.8 15.0 1.0 CD2 A:LEU218 3.9 26.5 1.0 OD1 A:ASP215 4.0 26.3 1.0 CG H:PRO367 4.0 11.8 1.0 CD1 A:ILE219 4.0 20.8 1.0 CA A:ASP215 4.0 16.6 1.0 CB A:ASP215 4.1 18.9 1.0 CG1 A:ILE219 4.1 17.3 1.0 CG A:ASP215 4.2 24.6 1.0 CB H:VAL369 4.2 31.7 1.0 CD H:PRO367 4.2 11.1 1.0 CB A:LEU218 4.3 19.8 1.0 C A:ASP215 4.3 16.2 1.0 CG A:LEU218 4.3 23.2 1.0 C8 A:WQI301 4.4 28.1 1.0 C12 A:WQI301 4.5 31.2 1.0 CG1 H:VAL369 4.6 31.1 1.0 O H:PRO367 4.8 12.1 1.0 OD2 A:ASP215 4.9 22.7 1.0 CG2 H:VAL369 4.9 31.3 1.0 C7 A:WQI301 5.0 31.2 1.0 N A:ILE219 5.0 14.3 1.0

Iodine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ J:I301 b:51.7 occ:1.00 I1 J:WQI301 0.0 51.7 1.0 C10 J:WQI301 2.1 41.1 1.0 C9 J:WQI301 3.0 36.3 1.0 C11 J:WQI301 3.1 38.7 1.0 O J:ASP215 3.8 31.6 1.0 CD2 J:LEU218 3.9 44.7 1.0 OD1 J:ASP215 3.9 44.8 1.0 CD1 J:ILE219 4.0 21.2 1.0 CG J:ASP215 4.1 47.7 1.0 CA J:ASP215 4.1 34.5 1.0 CB J:ASP215 4.1 38.5 1.0 CG1 J:ILE219 4.1 20.8 1.0 CG S:PRO367 4.1 14.5 1.0 CD S:PRO367 4.2 13.0 1.0 C J:ASP215 4.3 26.2 1.0 C8 J:WQI301 4.4 34.5 1.0 CB S:VAL369 4.4 39.4 1.0 C12 J:WQI301 4.4 35.1 1.0 CG J:LEU218 4.4 40.0 1.0 CB J:LEU218 4.5 31.4 1.0 CG1 S:VAL369 4.7 43.4 1.0 OD2 J:ASP215 4.7 46.0 1.0 C7 J:WQI301 4.9 36.6 1.0 O S:PRO367 5.0 17.7 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.