Fluorine in PDB 8qsb: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384)., PDB code: 8qsb 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)	48.71 / 1.90
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.67, 148.702, 154.5, 90, 90, 90
R / Rfree (%)	18.6 / 21.9

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). also contains other interesting chemical elements:

Bromine	(Br)	2 atoms
Magnesium	(Mg)	8 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Fluorine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). (pdb code 8qsb). 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, Araf Phosphopeptide (PS214) and Compound 86 (1124384)., PDB code: 8qsb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) 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, Araf Phosphopeptide (PS214) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:40.5 occ:1.00 F1 A:WQ9301 0.0 40.5 1.0 C12 A:WQ9301 1.3 37.7 1.0 C13 A:WQ9301 2.3 35.2 1.0 C11 A:WQ9301 2.3 40.5 1.0 BR1 A:WQ9301 3.1 56.1 1.0 CB A:PRO167 3.2 27.4 1.0 CG1 A:ILE219 3.4 25.2 1.0 O A:PRO167 3.4 23.1 1.0 C8 A:WQ9301 3.6 34.5 1.0 C10 A:WQ9301 3.6 35.4 1.0 CB A:ASP215 3.6 31.3 1.0 C A:PRO167 3.8 24.3 1.0 CA A:PRO167 3.8 25.6 1.0 O A:ASP215 3.8 23.8 1.0 CD1 A:ILE219 3.9 25.8 1.0 C9 A:WQ9301 4.1 32.9 1.0 C A:ASP215 4.1 24.0 1.0 CA A:ASP215 4.3 27.8 1.0 CG A:PRO167 4.5 27.9 1.0 CG A:ASP215 4.6 36.5 1.0 CB A:ILE219 4.7 23.1 1.0 N A:ILE168 4.8 23.7 1.0 N A:SER216 4.8 23.1 1.0 CG2 H:THR215 5.0 33.5 1.0

Fluorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) 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, Araf Phosphopeptide (PS214) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:F301 b:38.1 occ:1.00 F1 J:WQ9301 0.0 38.1 1.0 C12 J:WQ9301 1.3 36.3 1.0 C13 J:WQ9301 2.3 35.1 1.0 C11 J:WQ9301 2.3 38.5 1.0 BR1 J:WQ9301 3.1 52.0 1.0 CB J:PRO167 3.2 24.7 1.0 CG1 J:ILE219 3.4 25.2 1.0 CB J:ASP215 3.5 32.8 1.0 O J:PRO167 3.5 23.4 1.0 C8 J:WQ9301 3.6 34.5 1.0 C10 J:WQ9301 3.6 36.2 1.0 O J:ASP215 3.7 24.5 1.0 C J:PRO167 3.8 23.2 1.0 CA J:PRO167 3.8 23.2 1.0 CD1 J:ILE219 3.8 25.5 1.0 C J:ASP215 4.0 24.6 1.0 C9 J:WQ9301 4.1 35.0 1.0 CA J:ASP215 4.1 28.3 1.0 CG J:PRO167 4.5 25.2 1.0 CG J:ASP215 4.5 38.8 1.0 N J:SER216 4.7 23.8 1.0 CB J:ILE219 4.7 23.5 1.0 N J:ILE168 4.8 23.0 1.0 OD1 J:ASP215 4.9 41.1 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.