Bromine in PDB 8qsc: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853)., PDB code: 8qsc 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)	42.31 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.854, 89.58, 117.553, 90, 90, 90
R / Rfree (%)	17.5 / 20.4

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	5 atoms

The binding sites of Bromine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). (pdb code 8qsc). 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 22 (1083853)., PDB code: 8qsc:
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 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:44.9 occ:1.00 BR1 A:WPN301 0.0 44.9 1.0 C10 A:WPN301 1.9 28.8 1.0 C9 A:WPN301 2.8 23.7 1.0 C11 A:WPN301 2.9 23.8 1.0 OD1 A:ASP215 3.9 32.8 1.0 CB A:ASP215 3.9 25.0 1.0 CD1 A:ILE219 4.0 19.9 1.0 CG2 H:VAL218 4.0 29.7 1.0 C8 A:WPN301 4.1 23.0 1.0 C12 A:WPN301 4.1 24.0 1.0 CG A:ASP215 4.2 31.3 1.0 O A:ASP215 4.2 18.9 1.0 CD2 A:LEU218 4.2 27.8 1.0 CA A:ASP215 4.2 22.1 1.0 CG1 A:ILE219 4.3 18.7 1.0 CG H:MET220 4.4 28.7 1.0 CB H:MET220 4.5 29.5 1.0 C A:ASP215 4.6 23.7 1.0 C7 A:WPN301 4.6 22.6 1.0 CA H:MET220 4.8 27.4 1.0 CG H:PRO216 4.9 23.4 1.0 CG A:LEU218 4.9 26.1 1.0 CG2 H:THR215 5.0 17.8 1.0

Bromine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Br301 b:88.4 occ:1.00 BR1 J:WPN301 0.0 88.4 1.0 C10 J:WPN301 1.9 39.5 1.0 C9 J:WPN301 2.8 29.9 1.0 C11 J:WPN301 2.9 30.7 1.0 CE S:MET220 3.2 49.6 1.0 CD2 J:LEU218 3.6 56.2 1.0 CD1 J:ILE219 3.8 37.1 1.0 CG2 S:VAL218 3.8 36.1 1.0 CG S:PRO216 3.9 29.1 1.0 C8 J:WPN301 4.1 28.1 1.0 C12 J:WPN301 4.1 28.5 1.0 CG1 J:ILE219 4.4 35.5 1.0 CD S:PRO216 4.4 27.0 1.0 CB S:MET220 4.4 35.3 1.0 CG2 S:THR215 4.6 24.9 1.0 C7 J:WPN301 4.6 29.3 1.0 CG S:MET220 4.6 40.0 1.0 SD S:MET220 4.6 47.9 1.0 O S:PRO216 4.7 23.8 1.0 CG J:LEU218 4.9 51.1 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.