Bromine 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:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	8 atoms
Chlorine	(Cl)	2 atoms

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

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:56.1 occ:1.00 BR1 A:WQ9301 0.0 56.1 1.0 C11 A:WQ9301 1.9 40.5 1.0 C10 A:WQ9301 2.9 35.4 1.0 C12 A:WQ9301 2.9 37.7 1.0 F1 A:WQ9301 3.1 40.5 1.0 CG2 H:VAL218 3.8 55.4 1.0 CD1 A:ILE219 3.8 25.8 1.0 OD1 A:ASP215 3.8 36.9 1.0 CB A:ASP215 3.9 31.3 1.0 CD2 A:LEU218 4.0 34.1 1.0 O A:ASP215 4.0 23.8 1.0 CA A:ASP215 4.1 27.8 1.0 CG1 A:ILE219 4.1 25.2 1.0 C9 A:WQ9301 4.2 32.9 1.0 C13 A:WQ9301 4.2 35.2 1.0 CG A:ASP215 4.3 36.5 1.0 CG1 H:VAL218 4.4 52.6 1.0 CG H:PRO216 4.4 35.7 1.0 C A:ASP215 4.5 24.0 1.0 CG A:LEU218 4.5 31.2 1.0 CD H:PRO216 4.5 33.0 1.0 C8 A:WQ9301 4.7 34.5 1.0 CB H:VAL218 4.7 54.0 1.0 CB A:LEU218 4.7 28.1 1.0 O H:VAL218 4.9 52.3 1.0 O H:PRO216 4.9 32.0 1.0 CG2 H:THR215 5.0 33.5 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:52.0 occ:1.00 BR1 J:WQ9301 0.0 52.0 1.0 C11 J:WQ9301 1.9 38.5 1.0 C10 J:WQ9301 2.9 36.2 1.0 C12 J:WQ9301 2.9 36.3 1.0 F1 J:WQ9301 3.1 38.1 1.0 CD1 J:ILE219 3.8 25.5 1.0 OD1 J:ASP215 3.8 41.1 1.0 CB J:ASP215 3.8 32.8 1.0 CD2 J:LEU218 3.9 35.6 1.0 CA J:ASP215 4.0 28.3 1.0 O J:ASP215 4.0 24.5 1.0 CG2 S:VAL218 4.1 49.8 1.0 CG1 J:ILE219 4.1 25.2 1.0 C9 J:WQ9301 4.1 35.0 1.0 C13 J:WQ9301 4.2 35.1 1.0 CG J:ASP215 4.2 38.8 1.0 O S:VAL218 4.3 48.8 1.0 CG S:PRO216 4.3 32.2 1.0 C J:ASP215 4.4 24.6 1.0 CG J:LEU218 4.5 32.9 1.0 CD S:PRO216 4.5 29.9 1.0 CB J:LEU218 4.6 29.9 1.0 C8 J:WQ9301 4.7 34.5 1.0 C S:VAL218 4.9 48.3 1.0 O S:PRO216 4.9 30.7 1.0 CG2 S:THR215 5.0 29.8 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.