Iodine in PDB 8qsd: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379)., PDB code: 8qsd 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)	58.31 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	148.277, 63.621, 73.294, 90, 100.46, 90
R / Rfree (%)	21.6 / 23.5

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379). also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	6 atoms

The binding sites of Iodine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379). (pdb code 8qsd). 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 79 (1124379)., PDB code: 8qsd:
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 79 (1124379).


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 79 (1124379). within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:64.5 occ:1.00 I1 A:WQT301 0.0 64.5 1.0 C10 A:WQT301 2.1 47.2 1.0 C9 A:WQT301 3.1 37.0 1.0 C11 A:WQT301 3.1 43.8 1.0 CD1 A:ILE219 4.0 42.3 1.0 O A:ASP215 4.1 46.7 1.0 CG1 A:ILE219 4.1 43.6 1.0 CB H:VAL369 4.1 51.6 1.0 CB A:ASP215 4.3 45.1 1.0 CA A:ASP215 4.3 49.4 1.0 CD H:PRO367 4.3 39.0 1.0 CG H:PRO367 4.3 42.0 1.0 C8 A:WQT301 4.4 31.4 1.0 C12 A:WQT301 4.4 36.6 1.0 CG A:ASP215 4.4 51.2 1.0 CD2 A:LEU218 4.5 54.8 1.0 OD1 A:ASP215 4.6 50.3 1.0 C A:ASP215 4.6 47.3 1.0 CB A:LEU218 4.7 52.2 1.0 OD2 A:ASP215 4.9 50.6 1.0 C7 A:WQT301 4.9 40.6 1.0 O A:HOH497 4.9 48.7 1.0 O H:PRO367 4.9 39.4 1.0

Iodine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379).


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 79 (1124379). within 5.0Å range: probe atom residue distance (Å) B Occ J:I301 b:52.9 occ:1.00 I1 J:WQT301 0.0 52.9 1.0 C10 J:WQT301 2.1 37.2 1.0 C11 J:WQT301 3.1 34.7 1.0 C9 J:WQT301 3.1 36.0 1.0 O J:HOH543 3.1 57.4 1.0 CD1 J:ILE219 3.7 38.6 1.0 CG1 J:ILE219 4.1 33.6 1.0 CB S:VAL369 4.1 48.9 1.0 CB J:ASP215 4.1 43.8 1.0 CG S:PRO367 4.1 32.6 1.0 CG J:ASP215 4.2 46.0 1.0 CD S:PRO367 4.2 28.6 1.0 OD1 J:ASP215 4.3 51.0 1.0 CD2 J:LEU218 4.3 40.7 1.0 CA J:ASP215 4.3 46.3 1.0 C12 J:WQT301 4.4 28.0 1.0 O J:ASP215 4.4 34.4 1.0 C8 J:WQT301 4.4 36.3 1.0 CG1 S:VAL369 4.6 38.0 1.0 OD2 J:ASP215 4.6 47.4 1.0 CD1 J:LEU218 4.7 44.5 1.0 CG2 S:VAL369 4.8 48.0 1.0 C J:ASP215 4.8 39.3 1.0 O S:PRO367 4.8 28.4 1.0 C7 J:WQT301 5.0 33.8 1.0 CG J:LEU218 5.0 40.5 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.