Bromine in PDB 8qsg: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384)., PDB code: 8qsg 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)	48.85 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.722, 88.183, 117.175, 90, 90, 90
R / Rfree (%)	18.2 / 21.7

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). also contains other interesting chemical elements:

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

The binding sites of Bromine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). (pdb code 8qsg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384)., PDB code: 8qsg:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:52.8 occ:1.00 BR1 A:WQ9301 0.0 52.8 1.0 C11 A:WQ9301 1.9 34.2 1.0 C10 A:WQ9301 2.8 26.8 1.0 C12 A:WQ9301 2.9 33.3 1.0 F1 A:WQ9301 3.1 35.1 1.0 O A:ASP215 3.5 20.8 1.0 CD1 A:ILE219 3.7 26.0 1.0 CG1 A:ILE219 3.9 25.2 1.0 CA A:ASP215 3.9 19.8 1.0 CB A:ASP215 3.9 23.8 1.0 CD2 A:LEU218 3.9 41.4 1.0 C A:ASP215 4.1 18.6 1.0 C9 A:WQ9301 4.1 29.8 1.0 C13 A:WQ9301 4.2 30.9 1.0 OD1 A:ASP215 4.2 28.1 1.0 CG A:ASP215 4.3 29.2 1.0 CB H:VAL369 4.3 55.7 1.0 CG A:LEU218 4.3 39.4 1.0 CB A:LEU218 4.4 32.1 1.0 CD H:PRO367 4.5 28.2 1.0 CG H:PRO367 4.6 30.9 1.0 NZ A:LYS214 4.6 62.4 1.0 C8 A:WQ9301 4.7 28.2 1.0 CG1 H:VAL369 4.9 55.5 1.0 N A:ILE219 4.9 18.9 1.0 O H:PRO367 4.9 27.8 1.0 CA H:VAL369 4.9 54.4 1.0

Bromine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:Br301 b:76.6 occ:1.00 BR1 J:WQ9301 0.0 76.6 1.0 C11 J:WQ9301 1.9 53.0 1.0 C10 J:WQ9301 2.8 45.7 1.0 C12 J:WQ9301 2.9 43.6 1.0 F1 J:WQ9301 3.1 51.8 1.0 O J:ASP215 3.5 32.1 1.0 CD1 J:ILE219 3.6 28.2 1.0 CG1 J:ILE219 3.7 25.9 1.0 CA J:ASP215 4.0 32.9 1.0 CB J:ASP215 4.0 37.6 1.0 CD2 J:LEU218 4.0 39.8 1.0 C J:ASP215 4.1 30.0 1.0 C9 J:WQ9301 4.1 46.7 1.0 CG1 S:VAL369 4.1 55.3 1.0 C13 J:WQ9301 4.2 39.6 1.0 CG J:ASP215 4.3 42.1 1.0 OD1 J:ASP215 4.4 42.2 1.0 CD S:PRO367 4.4 43.8 1.0 CG J:LEU218 4.4 39.7 1.0 CB J:LEU218 4.5 36.5 1.0 CG S:PRO367 4.5 50.9 1.0 C8 J:WQ9301 4.7 38.2 1.0 CA S:VAL369 4.8 63.4 1.0 N J:ILE219 4.9 23.5 1.0 OD2 J:ASP215 4.9 44.3 1.0 CB S:VAL369 4.9 61.3 1.0 O S:PRO367 5.0 38.2 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.