Fluorine in PDB 8qs5: 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: 8qs5 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)	33.86 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.969, 150.613, 75.825, 90, 90, 90
R / Rfree (%)	20.2 / 23

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

Magnesium	(Mg)	3 atoms
Chlorine	(Cl)	2 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 8qs5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs5:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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:F306 b:51.6 occ:1.00 F1 A:WQ5306 0.0 51.6 1.0 C11 A:WQ5306 1.3 50.2 1.0 F2 A:WQ5306 2.1 50.7 1.0 F3 A:WQ5306 2.1 52.8 1.0 C10 A:WQ5306 2.3 46.9 1.0 C9 A:WQ5306 2.7 46.5 1.0 CG2 P:VAL263 3.0 60.4 1.0 CG P:PRO261 3.6 49.2 1.0 C12 A:WQ5306 3.6 45.1 1.0 O P:PRO261 3.8 47.5 1.0 CD2 A:LEU218 3.9 50.0 1.0 O P:VAL263 3.9 64.6 1.0 C8 A:WQ5306 4.1 48.0 1.0 F4 A:WQ5306 4.1 49.5 1.0 CD P:PRO261 4.1 46.9 1.0 CB P:VAL263 4.3 66.1 1.0 C P:VAL263 4.3 67.1 1.0 OXT P:HIS264 4.3 80.2 1.0 N P:VAL263 4.3 57.0 1.0 CA P:VAL263 4.5 64.0 1.0 C P:PRO261 4.5 51.5 1.0 CB P:PRO261 4.6 49.5 1.0 C13 A:WQ5306 4.8 45.1 1.0 N P:PRO261 4.8 48.5 1.0 CG2 P:THR260 4.8 46.3 1.0 C P:HIS264 4.8 81.7 1.0 CA P:PRO261 4.9 50.3 1.0 C7 A:WQ5306 4.9 44.3 1.0 OD1 A:ASP215 5.0 51.4 1.0 CD1 A:ILE219 5.0 45.4 1.0

Fluorine binding site 2 out of 4 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 2 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:F306 b:50.7 occ:1.00 F2 A:WQ5306 0.0 50.7 1.0 C11 A:WQ5306 1.3 50.2 1.0 F1 A:WQ5306 2.1 51.6 1.0 F3 A:WQ5306 2.2 52.8 1.0 C10 A:WQ5306 2.3 46.9 1.0 F4 A:WQ5306 2.7 49.5 1.0 C12 A:WQ5306 2.9 45.1 1.0 CD1 A:ILE219 3.3 45.4 1.0 C9 A:WQ5306 3.5 46.5 1.0 CG1 A:ILE219 3.5 43.0 1.0 CD2 A:LEU218 3.6 50.0 1.0 O A:ASP215 3.8 39.3 1.0 CG P:PRO261 4.1 49.2 1.0 CD P:PRO261 4.2 46.9 1.0 CG A:LEU218 4.2 44.1 1.0 CA A:ASP215 4.2 42.8 1.0 C13 A:WQ5306 4.2 45.1 1.0 CB A:ASP215 4.3 47.0 1.0 CB A:LEU218 4.3 46.5 1.0 C A:ASP215 4.4 42.2 1.0 CG2 P:THR260 4.6 46.3 1.0 C8 A:WQ5306 4.6 48.0 1.0 N A:ILE219 4.7 42.7 1.0 CG A:ASP215 4.8 49.3 1.0 CG2 P:VAL263 4.9 60.4 1.0 CB A:ILE219 4.9 43.3 1.0 C7 A:WQ5306 4.9 44.3 1.0 OD1 A:ASP215 4.9 51.4 1.0

Fluorine binding site 3 out of 4 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 3 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:F306 b:52.8 occ:1.00 F3 A:WQ5306 0.0 52.8 1.0 C11 A:WQ5306 1.3 50.2 1.0 F1 A:WQ5306 2.1 51.6 1.0 F2 A:WQ5306 2.2 50.7 1.0 C10 A:WQ5306 2.3 46.9 1.0 C12 A:WQ5306 3.0 45.1 1.0 CG A:ASP215 3.0 49.3 1.0 F4 A:WQ5306 3.1 49.5 1.0 OD1 A:ASP215 3.1 51.4 1.0 CB A:ASP215 3.2 47.0 1.0 C9 A:WQ5306 3.3 46.5 1.0 CA A:ASP215 3.5 42.8 1.0 OD2 A:ASP215 3.6 50.3 1.0 OXT P:HIS264 4.0 80.2 1.0 O P:HIS264 4.2 84.8 1.0 O A:HOH414 4.2 50.4 1.0 C13 A:WQ5306 4.3 45.1 1.0 C P:HIS264 4.3 81.7 1.0 O A:ASP215 4.4 39.3 1.0 C A:ASP215 4.4 42.2 1.0 C8 A:WQ5306 4.5 48.0 1.0 CD2 A:LEU218 4.5 50.0 1.0 O P:VAL263 4.6 64.6 1.0 O A:HOH475 4.6 54.6 1.0 CG2 P:VAL263 4.6 60.4 1.0 N A:ASP215 4.7 42.6 1.0 C7 A:WQ5306 4.9 44.3 1.0

Fluorine binding site 4 out of 4 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 4 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:F306 b:49.5 occ:1.00 F4 A:WQ5306 0.0 49.5 1.0 C12 A:WQ5306 1.4 45.1 1.0 C13 A:WQ5306 2.4 45.1 1.0 C10 A:WQ5306 2.4 46.9 1.0 F2 A:WQ5306 2.7 50.7 1.0 C11 A:WQ5306 2.8 50.2 1.0 F3 A:WQ5306 3.1 52.8 1.0 CG1 A:ILE219 3.4 43.0 1.0 CB A:PRO167 3.5 40.8 1.0 CB A:ASP215 3.6 47.0 1.0 C7 A:WQ5306 3.6 44.3 1.0 C9 A:WQ5306 3.6 46.5 1.0 CD1 A:ILE219 3.7 45.4 1.0 O A:ASP215 3.9 39.3 1.0 O A:HOH414 3.9 50.4 1.0 O A:PRO167 3.9 38.3 1.0 F1 A:WQ5306 4.1 51.6 1.0 C8 A:WQ5306 4.1 48.0 1.0 C A:ASP215 4.1 42.2 1.0 CA A:PRO167 4.2 42.9 1.0 CA A:ASP215 4.2 42.8 1.0 C A:PRO167 4.3 40.5 1.0 CG A:ASP215 4.4 49.3 1.0 OD2 A:ASP215 4.6 50.3 1.0 CG A:PRO167 4.8 45.8 1.0 CB A:ILE219 4.8 43.3 1.0 CG2 P:THR260 4.8 46.3 1.0 N A:SER216 4.9 40.2 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.