Bromine in PDB 8qsf: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853)., PDB code: 8qsf 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)	61.00 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.999, 88.19, 118.015, 90, 90, 90
R / Rfree (%)	17.9 / 20.3

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	7 atoms

The binding sites of Bromine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). (pdb code 8qsf). 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, Braf Phosphopeptide (PS365) and Compound 22 (1083853)., PDB code: 8qsf:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:34.5 occ:1.00 BR1 A:WPN301 0.0 34.5 1.0 C10 A:WPN301 1.9 27.5 1.0 C11 A:WPN301 2.8 21.4 1.0 C9 A:WPN301 2.9 26.3 1.0 CG1 H:VAL369 3.4 29.1 1.0 O A:ASP215 3.6 12.8 1.0 CD2 A:LEU218 3.8 24.6 1.0 CD1 A:ILE219 3.9 15.1 1.0 CA A:ASP215 3.9 13.5 1.0 CB A:ASP215 3.9 16.4 1.0 OD1 A:ASP215 4.0 20.4 1.0 CG1 A:ILE219 4.0 14.1 1.0 CG H:PRO367 4.1 9.2 1.0 C12 A:WPN301 4.1 22.5 1.0 C A:ASP215 4.1 13.3 1.0 CB A:LEU218 4.1 17.7 1.0 CG A:ASP215 4.1 21.1 1.0 C8 A:WPN301 4.2 25.3 1.0 CG2 H:VAL369 4.2 30.5 1.0 CD H:PRO367 4.2 7.8 1.0 CG A:LEU218 4.2 23.9 1.0 CB H:VAL369 4.4 31.9 1.0 C7 A:WPN301 4.7 25.4 1.0 O H:PRO367 4.9 10.3 1.0 N A:ILE219 4.9 11.5 1.0 OD2 A:ASP215 4.9 19.3 1.0

Bromine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Br301 b:48.3 occ:1.00 BR1 J:WPN301 0.0 48.3 1.0 C10 J:WPN301 1.9 35.7 1.0 C11 J:WPN301 2.8 31.8 1.0 C9 J:WPN301 2.9 32.2 1.0 CG1 S:VAL369 3.6 32.1 1.0 O J:ASP215 3.6 24.2 1.0 CD1 J:ILE219 3.8 18.7 1.0 CD2 J:LEU218 3.9 37.5 1.0 CG1 J:ILE219 4.0 18.8 1.0 CB J:ASP215 4.0 30.9 1.0 CA J:ASP215 4.0 27.7 1.0 OD1 J:ASP215 4.1 33.3 1.0 C12 J:WPN301 4.1 35.3 1.0 C8 J:WPN301 4.2 33.3 1.0 C J:ASP215 4.2 22.6 1.0 CG J:ASP215 4.2 38.0 1.0 CD S:PRO367 4.2 11.2 1.0 CG S:PRO367 4.2 11.8 1.0 CG J:LEU218 4.3 32.5 1.0 CB J:LEU218 4.4 27.4 1.0 CG2 S:VAL369 4.6 31.7 1.0 C7 J:WPN301 4.7 32.0 1.0 CB S:VAL369 4.7 30.3 1.0 O S:PRO367 4.9 12.1 1.0 N J:ILE219 5.0 18.1 1.0 OD2 J:ASP215 5.0 29.9 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.