Chlorine in PDB 8qsh: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848)., PDB code: 8qsh 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)	54.38 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.184, 89.999, 118.089, 90, 90, 90
R / Rfree (%)	19 / 21.5

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848). also contains other interesting chemical elements:

Iodine	(I)	2 atoms
Magnesium	(Mg)	7 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848). (pdb code 8qsh). 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, Araf Phosphopeptide (PS214) and Compound 23 (1083848)., PDB code: 8qsh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848).


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, Araf Phosphopeptide (PS214) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:17.9 occ:1.00 O J:HOH575 2.9 27.8 1.0 NZ A:LYS9 3.1 15.9 1.0 O J:HOH561 3.2 31.8 1.0 CE A:LYS9 3.8 14.9 1.0 CD A:LYS9 3.8 14.7 1.0 CA J:TYR84 3.9 12.8 1.0 CD1 J:TYR84 4.0 12.7 1.0 O J:GLU83 4.0 10.8 1.0 CD J:LYS87 4.0 23.8 1.0 N J:TYR84 4.1 12.6 1.0 CZ A:PHE25 4.1 11.7 1.0 C J:GLU83 4.1 11.1 1.0 CB J:LYS87 4.2 14.2 1.0 CB J:TYR84 4.2 12.7 1.0 CE1 A:PHE25 4.4 12.5 1.0 CB J:GLU83 4.4 16.1 1.0 O J:HOH445 4.6 16.2 1.0 CG J:TYR84 4.6 12.4 1.0 CG J:LYS87 4.6 19.4 1.0 CE A:MET1 4.8 37.5 1.0 OE1 J:GLU83 4.9 22.7 1.0 CA J:GLU83 5.0 12.6 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 23 (1083848).


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, Araf Phosphopeptide (PS214) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:18.4 occ:1.00 NZ J:LYS9 3.1 14.6 1.0 CA A:TYR84 3.7 11.0 1.0 CE J:LYS9 3.8 12.7 1.0 CD J:LYS9 3.9 13.5 1.0 CD A:LYS87 3.9 29.0 1.0 CD1 A:TYR84 3.9 12.6 1.0 O A:GLU83 3.9 11.8 1.0 N A:TYR84 4.0 10.6 1.0 C A:GLU83 4.0 11.3 1.0 CB A:TYR84 4.0 11.3 1.0 CB A:LYS87 4.1 18.1 1.0 CZ J:PHE25 4.2 11.9 1.0 CB A:GLU83 4.4 14.1 1.0 CG A:TYR84 4.5 11.6 1.0 CE1 J:PHE25 4.5 13.2 1.0 CG A:LYS87 4.6 22.3 1.0 O A:HOH445 4.6 22.4 1.0 CE A:LYS87 4.8 37.0 1.0 CA A:GLU83 4.9 13.6 1.0 CE1 A:TYR84 5.0 11.8 1.0 C A:TYR84 5.0 11.8 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.