Chlorine in PDB 8qsf: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853)., PDB code: 8qsf 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)	61.00 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.999, 88.19, 118.015, 90, 90, 90
R / Rfree (%)	17.9 / 20.3

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). also contains other interesting chemical elements:

Bromine	(Br)	2 atoms
Magnesium	(Mg)	7 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). (pdb code 8qsf). 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 22 (1083853)., PDB code: 8qsf:
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 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, Braf Phosphopeptide (PS365) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:23.1 occ:1.00 O J:HOH540 3.0 29.1 1.0 NZ A:LYS9 3.0 12.1 1.0 O J:HOH534 3.1 37.7 1.0 CE A:LYS9 3.7 11.3 1.0 CD A:LYS9 3.7 9.8 1.0 CD J:LYS87 3.8 22.4 1.0 CA J:TYR84 3.8 10.0 1.0 CZ A:PHE25 4.0 10.0 1.0 CD1 J:TYR84 4.0 11.2 1.0 O J:GLU83 4.0 9.7 1.0 N J:TYR84 4.1 10.0 1.0 C J:GLU83 4.1 9.1 1.0 CB J:TYR84 4.2 10.2 1.0 CB J:LYS87 4.2 13.8 1.0 CE1 A:PHE25 4.3 10.6 1.0 CE A:MET1 4.4 28.7 1.0 CB J:GLU83 4.5 13.1 1.0 CG J:TYR84 4.6 12.1 1.0 O J:HOH439 4.6 23.1 1.0 CG J:LYS87 4.6 18.3 1.0 CG A:LYS9 4.9 9.7 1.0 CE J:LYS87 5.0 28.9 1.0 CA J:GLU83 5.0 11.4 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:25.7 occ:1.00 O A:HOH602 2.9 35.1 1.0 NZ J:LYS9 3.1 11.4 1.0 CA A:TYR84 3.7 8.5 1.0 CE J:LYS9 3.8 9.9 1.0 CD J:LYS9 3.8 9.9 1.0 CD A:LYS87 3.8 22.3 1.0 O A:GLU83 3.9 7.6 1.0 N A:TYR84 3.9 8.0 1.0 CD1 A:TYR84 4.0 10.3 1.0 C A:GLU83 4.0 8.1 1.0 CB A:TYR84 4.1 8.6 1.0 CB A:LYS87 4.1 13.1 1.0 CZ J:PHE25 4.1 12.0 1.0 CB A:GLU83 4.4 7.8 1.0 CE1 J:PHE25 4.4 13.1 1.0 CG A:TYR84 4.5 9.5 1.0 O A:HOH425 4.6 28.6 1.0 CG A:LYS87 4.6 17.7 1.0 CA A:GLU83 4.9 7.9 1.0 O J:HOH485 5.0 35.2 1.0 C A:TYR84 5.0 7.9 1.0 CE A:LYS87 5.0 25.2 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.