Chlorine in PDB 8qsb: Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384).

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384)., PDB code: 8qsb 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)	48.71 / 1.90
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.67, 148.702, 154.5, 90, 90, 90
R / Rfree (%)	18.6 / 21.9

The structure of Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). also contains other interesting chemical elements:

Bromine	(Br)	2 atoms
Fluorine	(F)	2 atoms
Magnesium	(Mg)	8 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384). (pdb code 8qsb). 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 86 (1124384)., PDB code: 8qsb:
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 86 (1124384).


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 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:33.8 occ:1.00 O J:HOH579 2.9 44.6 1.0 O J:HOH592 3.1 38.8 1.0 NZ A:LYS9 3.2 19.9 1.0 CD J:LYS87 3.7 35.9 1.0 CD A:LYS9 3.7 19.9 1.0 CE A:LYS9 3.8 20.0 1.0 CA J:TYR84 3.8 19.5 1.0 O J:GLU83 3.9 20.5 1.0 N J:TYR84 4.0 19.2 1.0 C J:GLU83 4.0 19.2 1.0 CD1 J:TYR84 4.1 22.5 1.0 CB J:LYS87 4.2 27.2 1.0 CB J:TYR84 4.2 20.3 1.0 CZ A:PHE25 4.2 20.7 1.0 CB J:GLU83 4.3 19.3 1.0 O J:HOH422 4.3 38.0 1.0 CE1 A:PHE25 4.4 21.2 1.0 CG J:LYS87 4.5 31.3 1.0 CE J:LYS87 4.6 39.5 1.0 CG J:TYR84 4.7 21.8 1.0 CE A:MET1 4.7 24.5 1.0 CA J:GLU83 4.8 19.0 1.0 CG A:LYS9 5.0 19.8 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Araf Phosphopeptide (PS214) and Compound 86 (1124384).


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 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:32.9 occ:1.00 O A:HOH540 2.9 40.7 1.0 O A:HOH522 2.9 37.0 1.0 NZ J:LYS9 3.2 22.6 1.0 CD J:LYS9 3.7 22.1 1.0 CE J:LYS9 3.8 22.1 1.0 CA A:TYR84 3.8 19.1 1.0 CD A:LYS87 3.9 36.5 1.0 O A:GLU83 4.0 19.6 1.0 N A:TYR84 4.0 18.9 1.0 C A:GLU83 4.0 18.2 1.0 CZ J:PHE25 4.2 20.6 1.0 CD1 A:TYR84 4.2 20.9 1.0 CB A:LYS87 4.2 28.3 1.0 CB A:TYR84 4.2 19.7 1.0 CB A:GLU83 4.3 17.5 1.0 CE1 J:PHE25 4.3 20.9 1.0 O J:HOH559 4.4 48.2 1.0 O A:HOH438 4.4 37.9 1.0 CG A:LYS87 4.6 32.4 1.0 CE J:MET1 4.6 24.2 1.0 CG A:TYR84 4.7 20.8 1.0 CA A:GLU83 4.8 17.9 1.0 NZ A:LYS87 5.0 44.0 1.0 CG J:LYS9 5.0 21.6 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.