Fluorine in PDB 8qs6: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs6 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)	74.84 / 1.80
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.39, 149.455, 76.526, 90, 90, 90
R / Rfree (%)	20.2 / 24.6

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom
Magnesium	(Mg)	4 atoms

The binding sites of Fluorine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) (pdb code 8qs6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs6:

Fluorine binding site 1 out of 1 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)


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, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:42.8 occ:1.00 F1 A:WQ0305 0.0 42.8 1.0 C11 A:WQ0305 1.3 45.6 1.0 C12 A:WQ0305 2.3 36.5 1.0 C10 A:WQ0305 2.3 44.5 1.0 BR1 A:WQ0305 3.0 75.5 1.0 CG1 A:ILE219 3.2 27.9 1.0 CB A:PRO167 3.4 31.5 1.0 CB A:ASP215 3.6 34.9 1.0 C7 A:WQ0305 3.6 46.0 1.0 CD1 A:ILE219 3.6 29.0 1.0 C9 A:WQ0305 3.6 44.9 1.0 O A:ASP215 3.6 26.1 1.0 O A:PRO167 3.7 28.4 1.0 C A:ASP215 3.9 19.9 1.0 CA A:PRO167 4.0 26.9 1.0 O A:HOH426 4.0 47.3 1.0 C8 A:WQ0305 4.1 53.7 1.0 C A:PRO167 4.1 21.4 1.0 CA A:ASP215 4.1 29.9 1.0 CG A:ASP215 4.4 32.8 1.0 CB A:ILE219 4.6 22.8 1.0 N A:SER216 4.7 22.0 1.0 OD2 A:ASP215 4.8 40.9 1.0 CG A:PRO167 4.8 52.9 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.