Bromine in PDB 8qs8: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378), PDB code: 8qs8 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)	34.09 / 1.80
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.212, 149.855, 76.551, 90, 90, 90
R / Rfree (%)	19.9 / 25.1

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378) also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Bromine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378) (pdb code 8qs8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378), PDB code: 8qs8:

Bromine binding site 1 out of 1 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378)


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, C-Raf Phosphopeptide (PS259) and Compound 78 (1084378) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br304 b:67.5 occ:1.00 BR1 A:WQN304 0.0 67.5 1.0 C10 A:WQN304 1.9 47.3 1.0 C9 A:WQN304 2.8 45.4 1.0 C11 A:WQN304 2.9 44.2 1.0 CD1 A:ILE219 3.7 42.8 1.0 O A:ASP215 3.9 38.8 1.0 CB A:ASP215 3.9 44.3 1.0 CG1 A:ILE219 3.9 40.8 1.0 OD1 A:ASP215 4.0 51.4 1.0 CA A:ASP215 4.0 42.3 1.0 CD2 A:LEU218 4.0 46.3 1.0 CG A:ASP215 4.1 50.6 1.0 C8 A:WQN304 4.1 44.4 1.0 CG1 P:VAL263 4.2 65.5 1.0 C12 A:WQN304 4.2 40.9 1.0 O A:HOH401 4.3 53.3 1.0 C A:ASP215 4.4 39.4 1.0 CG A:LEU218 4.4 42.0 1.0 CB P:VAL263 4.5 67.4 1.0 CG P:PRO261 4.5 45.2 1.0 CB A:LEU218 4.5 41.9 1.0 CD P:PRO261 4.6 43.2 1.0 C7 A:WQN304 4.7 45.7 1.0 OD2 A:ASP215 4.9 56.3 1.0 CG2 P:VAL263 4.9 69.4 1.0 CG2 P:THR260 4.9 47.1 1.0 O P:PRO261 5.0 45.8 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.