Chlorine in PDB 8qsg: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384)., PDB code: 8qsg 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)	48.85 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.722, 88.183, 117.175, 90, 90, 90
R / Rfree (%)	18.2 / 21.7

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). also contains other interesting chemical elements:

Magnesium	(Mg)	6 atoms
Bromine	(Br)	2 atoms
Fluorine	(F)	2 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). (pdb code 8qsg). 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, Braf Phosphopeptide (PS365) and Compound 86 (1124384)., PDB code: 8qsg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:35.8 occ:1.00 O J:HOH492 2.9 41.9 1.0 NZ A:LYS9 3.1 19.1 1.0 CE A:LYS9 3.7 18.2 1.0 CD A:LYS9 3.8 18.6 1.0 CA J:TYR84 3.8 19.2 1.0 CD J:LYS87 3.9 42.1 1.0 CD1 J:TYR84 4.0 20.3 1.0 N J:TYR84 4.0 18.6 1.0 O J:GLU83 4.0 18.6 1.0 CZ A:PHE25 4.0 16.4 1.0 C J:GLU83 4.1 20.4 1.0 CB J:TYR84 4.1 18.4 1.0 CB J:LYS87 4.2 24.0 1.0 CE A:MET1 4.3 42.4 1.0 CE1 A:PHE25 4.3 17.5 1.0 CB J:GLU83 4.5 18.6 1.0 CG J:TYR84 4.5 18.7 1.0 O J:HOH422 4.5 34.1 1.0 CG J:LYS87 4.6 27.6 1.0 CG A:LYS9 4.9 18.4 1.0 CA J:GLU83 5.0 17.9 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:35.5 occ:1.00 NZ J:LYS9 3.0 19.8 1.0 CA A:TYR84 3.7 15.8 1.0 CE J:LYS9 3.8 15.5 1.0 CD J:LYS9 3.9 16.0 1.0 O A:GLU83 3.9 17.4 1.0 N A:TYR84 3.9 17.0 1.0 C A:GLU83 4.0 18.8 1.0 CD1 A:TYR84 4.0 19.6 1.0 CD A:LYS87 4.1 36.8 1.0 CB A:TYR84 4.1 14.9 1.0 CB A:LYS87 4.1 23.9 1.0 CZ J:PHE25 4.2 19.1 1.0 CB A:GLU83 4.4 13.6 1.0 CE1 J:PHE25 4.5 19.3 1.0 CG A:TYR84 4.5 18.2 1.0 O A:HOH425 4.5 38.3 1.0 CG A:LYS87 4.6 27.5 1.0 CA A:GLU83 4.8 16.4 1.0 C A:TYR84 4.9 17.8 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.