Chlorine in PDB 8qse: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848)., PDB code: 8qse 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)	70.95 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	61.021, 88.813, 117.975, 90, 90, 90
R / Rfree (%)	17.4 / 20.5

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848). also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 23 (1083848). (pdb code 8qse). 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 23 (1083848)., PDB code: 8qse:
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 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, Braf Phosphopeptide (PS365) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:25.5 occ:1.00 O J:HOH550 3.0 31.3 1.0 NZ A:LYS9 3.1 14.0 1.0 O J:HOH562 3.1 40.4 1.0 CE A:LYS9 3.8 13.7 1.0 CD A:LYS9 3.8 12.2 1.0 CA J:TYR84 3.8 12.9 1.0 CD J:LYS87 3.9 28.4 1.0 CD1 J:TYR84 3.9 13.0 1.0 CZ A:PHE25 4.0 12.4 1.0 O J:GLU83 4.0 12.4 1.0 N J:TYR84 4.1 13.3 1.0 C J:GLU83 4.1 12.2 1.0 CB J:TYR84 4.2 12.8 1.0 CB J:LYS87 4.2 17.0 1.0 CE1 A:PHE25 4.3 14.2 1.0 CB J:GLU83 4.5 15.4 1.0 CG J:TYR84 4.5 14.4 1.0 CE A:MET1 4.6 35.3 1.0 CG J:LYS87 4.6 22.0 1.0 O J:HOH469 4.7 26.7 1.0 CE J:LYS87 4.9 35.3 1.0 OE1 J:GLU83 5.0 19.1 1.0 CG A:LYS9 5.0 11.3 1.0 CE1 J:TYR84 5.0 14.3 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) 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, Braf Phosphopeptide (PS365) and Compound 23 (1083848). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:26.8 occ:1.00 O A:HOH596 2.9 35.6 1.0 NZ J:LYS9 3.0 11.7 1.0 CA A:TYR84 3.7 11.6 1.0 CD J:LYS9 3.8 12.7 1.0 CE J:LYS9 3.8 11.6 1.0 CD A:LYS87 3.8 26.4 1.0 O A:GLU83 3.9 11.4 1.0 N A:TYR84 4.0 11.4 1.0 CD1 A:TYR84 4.0 13.2 1.0 C A:GLU83 4.0 13.0 1.0 CB A:TYR84 4.1 12.1 1.0 CB A:LYS87 4.1 16.6 1.0 CZ J:PHE25 4.1 13.8 1.0 CB A:GLU83 4.4 12.1 1.0 CE1 J:PHE25 4.4 14.0 1.0 CG A:TYR84 4.5 12.4 1.0 CG A:LYS87 4.6 21.4 1.0 O A:HOH440 4.6 30.0 1.0 CA A:GLU83 4.9 12.2 1.0 O J:HOH479 4.9 35.4 1.0 C A:TYR84 5.0 11.2 1.0 CE A:LYS87 5.0 33.5 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.