Fluorine 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
Bromine	(Br)	2 atoms

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

Fluorine 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 Fluorine with other atoms in the F 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:F301 b:35.1 occ:1.00 F1 A:WQ9301 0.0 35.1 1.0 C12 A:WQ9301 1.4 33.3 1.0 C13 A:WQ9301 2.3 30.9 1.0 C11 A:WQ9301 2.4 34.2 1.0 BR1 A:WQ9301 3.1 52.8 1.0 CB A:PRO167 3.3 24.9 1.0 CB A:ASP215 3.4 23.8 1.0 O A:PRO167 3.5 22.8 1.0 CG1 A:ILE219 3.6 25.2 1.0 C8 A:WQ9301 3.6 28.2 1.0 C10 A:WQ9301 3.6 26.8 1.0 O A:ASP215 3.8 20.8 1.0 CA A:PRO167 3.8 21.3 1.0 C A:PRO167 3.8 17.8 1.0 C A:ASP215 4.0 18.6 1.0 C9 A:WQ9301 4.1 29.8 1.0 CD1 A:ILE219 4.2 26.0 1.0 CA A:ASP215 4.2 19.8 1.0 CG A:ASP215 4.3 29.2 1.0 N A:SER216 4.6 19.2 1.0 OD2 A:ASP215 4.6 29.4 1.0 CG A:PRO167 4.6 24.5 1.0 N A:ILE168 4.8 16.6 1.0 CB A:ILE219 4.9 22.0 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F301 b:51.8 occ:1.00 F1 J:WQ9301 0.0 51.8 1.0 C12 J:WQ9301 1.3 43.6 1.0 C13 J:WQ9301 2.3 39.6 1.0 C11 J:WQ9301 2.4 53.0 1.0 BR1 J:WQ9301 3.1 76.6 1.0 CB J:PRO167 3.3 26.4 1.0 O J:PRO167 3.3 22.9 1.0 CG1 J:ILE219 3.5 25.9 1.0 C8 J:WQ9301 3.6 38.2 1.0 C10 J:WQ9301 3.6 45.7 1.0 CB J:ASP215 3.7 37.6 1.0 CA J:PRO167 3.7 26.2 1.0 C J:PRO167 3.7 24.8 1.0 O J:ASP215 3.9 32.1 1.0 C J:ASP215 4.1 30.0 1.0 CD1 J:ILE219 4.1 28.2 1.0 C9 J:WQ9301 4.1 46.7 1.0 CA J:ASP215 4.4 32.9 1.0 CG J:ASP215 4.4 42.1 1.0 OD2 J:ASP215 4.6 44.3 1.0 CG J:PRO167 4.6 31.3 1.0 N J:SER216 4.7 26.6 1.0 N J:ILE168 4.7 22.5 1.0 CG1 S:VAL369 4.8 55.3 1.0 CB J:ILE219 4.8 26.8 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.