Chlorine in PDB 8qsc: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853)., PDB code: 8qsc 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)	42.31 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.854, 89.58, 117.553, 90, 90, 90
R / Rfree (%)	17.5 / 20.4

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Bromine	(Br)	2 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853). (pdb code 8qsc). 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 22 (1083853)., PDB code: 8qsc:
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 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:24.9 occ:1.00 O J:HOH560 3.0 35.0 1.0 NZ A:LYS9 3.1 22.1 1.0 O J:HOH539 3.1 42.5 1.0 CE A:LYS9 3.7 22.9 1.0 CA J:TYR84 3.9 19.1 1.0 CD1 J:TYR84 3.9 19.8 1.0 CD A:LYS9 3.9 21.4 1.0 O J:GLU83 4.0 17.5 1.0 CD J:LYS87 4.0 31.9 1.0 N J:TYR84 4.1 18.4 1.0 CZ A:PHE25 4.1 19.8 1.0 C J:GLU83 4.1 18.4 1.0 CB J:LYS87 4.1 22.7 1.0 CB J:TYR84 4.2 17.9 1.0 CE1 A:PHE25 4.4 21.1 1.0 CB J:GLU83 4.4 22.4 1.0 CG J:TYR84 4.5 19.1 1.0 O J:HOH423 4.5 24.1 1.0 CG J:LYS87 4.6 27.4 1.0 CE A:MET1 4.7 44.1 1.0 OE1 J:GLU83 4.9 29.6 1.0 CE1 J:TYR84 4.9 18.8 1.0 CG A:LYS9 4.9 19.5 1.0 CA J:GLU83 5.0 18.5 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:26.3 occ:1.00 O A:HOH598 3.0 38.0 1.0 NZ J:LYS9 3.1 22.0 1.0 CE J:LYS9 3.7 20.6 1.0 CA A:TYR84 3.7 18.2 1.0 CD J:LYS9 3.8 21.5 1.0 O A:GLU83 3.9 19.1 1.0 CD1 A:TYR84 3.9 20.4 1.0 N A:TYR84 3.9 18.0 1.0 C A:GLU83 4.0 18.4 1.0 CD A:LYS87 4.0 36.5 1.0 CB A:TYR84 4.0 19.6 1.0 CB A:LYS87 4.2 26.2 1.0 CZ J:PHE25 4.2 19.4 1.0 CB A:GLU83 4.3 22.3 1.0 CG A:TYR84 4.5 19.5 1.0 CE1 J:PHE25 4.5 20.9 1.0 O A:HOH429 4.6 32.6 1.0 CG A:LYS87 4.7 29.8 1.0 CA A:GLU83 4.8 20.5 1.0 CE1 A:TYR84 5.0 19.5 1.0 CG J:LYS9 5.0 18.0 1.0 C A:TYR84 5.0 19.4 1.0 O J:HOH449 5.0 32.3 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.