Chlorine in PDB 8qs5: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs5 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)	33.86 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.969, 150.613, 75.825, 90, 90, 90
R / Rfree (%)	20.2 / 23

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Fluorine	(F)	4 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) (pdb code 8qs5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)


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 21 (1075354) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:46.5 occ:1.00 O A:HOH499 2.7 50.9 1.0 O A:HOH493 2.9 50.8 1.0 CA A:TYR84 3.9 42.5 1.0 O A:GLU83 3.9 40.5 1.0 N A:TYR84 4.1 44.3 1.0 C A:GLU83 4.1 43.2 1.0 CD A:LYS87 4.1 52.8 1.0 CD1 A:TYR84 4.2 46.4 1.0 CB A:LYS87 4.3 46.8 1.0 CB A:TYR84 4.3 42.1 1.0 CB A:GLU83 4.4 45.0 1.0 CG A:TYR84 4.7 43.5 1.0 CG A:LYS87 4.8 51.0 1.0 CA A:GLU83 4.9 45.9 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:103.4 occ:1.00 CB A:ASP156 4.2 58.3 1.0 CG A:ASP156 4.4 62.9 1.0 CD A:LYS160 4.6 73.6 1.0 OD1 A:ASP156 4.7 64.8 1.0 OD2 A:ASP156 4.7 67.1 1.0 CE A:LYS160 4.8 80.5 1.0 CA A:ASP156 4.9 53.2 1.0 O A:ASP156 4.9 53.7 1.0 CG A:LYS160 5.0 68.1 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.