Chlorine in PDB 8qs9: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383), PDB code: 8qs9 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)	34.12 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.594, 149.558, 76.686, 90, 90, 90
R / Rfree (%)	19 / 22.4

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383) also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Bromine	(Br)	1 atom
Fluorine	(F)	1 atom

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383) (pdb code 8qs9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383), PDB code: 8qs9:

Chlorine binding site 1 out of 1 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 83 (1084383) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:38.3 occ:1.00 O A:HOH556 3.0 44.6 1.0 O A:HOH410 3.0 42.0 1.0 CA A:TYR84 3.8 33.4 1.0 O A:GLU83 4.0 35.0 1.0 N A:TYR84 4.0 34.5 1.0 C A:GLU83 4.0 35.2 1.0 CB A:LYS87 4.1 40.8 1.0 CD1 A:TYR84 4.1 33.6 1.0 CD A:LYS87 4.2 44.8 1.0 CB A:TYR84 4.2 34.8 1.0 CB A:GLU83 4.3 36.6 1.0 O A:HOH450 4.4 41.3 1.0 CG A:LYS87 4.5 43.5 1.0 NZ A:LYS87 4.7 50.9 1.0 CG A:TYR84 4.7 33.5 1.0 CA A:GLU83 4.8 36.5 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.