Chlorine in PDB 8qsd: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379)., PDB code: 8qsd 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)	58.31 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	148.277, 63.621, 73.294, 90, 100.46, 90
R / Rfree (%)	21.6 / 23.5

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379). also contains other interesting chemical elements:

Iodine	(I)	2 atoms
Magnesium	(Mg)	6 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379). (pdb code 8qsd). 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 79 (1124379)., PDB code: 8qsd:
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 79 (1124379).


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 79 (1124379). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:31.6 occ:1.00 O A:HOH544 2.8 48.4 1.0 NZ A:LYS9 3.1 29.9 1.0 CD J:LYS87 3.6 33.0 1.0 CD A:LYS9 3.7 28.8 1.0 CA J:TYR84 3.8 29.2 1.0 O J:GLU83 3.8 30.3 1.0 CE A:LYS9 3.8 31.2 1.0 N J:TYR84 3.9 30.0 1.0 C J:GLU83 3.9 28.7 1.0 O A:HOH526 4.1 53.1 1.0 CB J:LYS87 4.1 28.2 1.0 CZ A:PHE25 4.1 25.6 1.0 CB J:GLU83 4.2 30.0 1.0 CD1 J:TYR84 4.2 27.6 1.0 CB J:TYR84 4.3 27.8 1.0 CE1 A:PHE25 4.4 29.4 1.0 CG J:LYS87 4.5 33.7 1.0 CA J:GLU83 4.7 33.1 1.0 CE A:MET1 4.7 31.9 1.0 O J:HOH492 4.7 36.2 1.0 CE J:LYS87 4.7 38.0 1.0 CG J:TYR84 4.7 29.0 1.0 CG A:LYS9 4.9 24.2 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 79 (1124379).


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 79 (1124379). within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl302 b:37.1 occ:1.00 O A:HOH538 2.9 43.5 1.0 O A:HOH498 2.9 35.7 1.0 NZ J:LYS9 3.1 32.2 1.0 CE J:LYS9 3.7 36.3 1.0 CD J:LYS9 3.7 34.9 1.0 CA A:TYR84 3.8 32.3 1.0 O A:GLU83 3.9 33.2 1.0 CD A:LYS87 3.9 35.9 1.0 N A:TYR84 3.9 31.8 1.0 C A:GLU83 4.0 33.5 1.0 CB A:LYS87 4.1 34.6 1.0 CD1 A:TYR84 4.2 30.7 1.0 O A:HOH426 4.2 39.9 1.0 CZ J:PHE25 4.3 25.6 1.0 CB A:TYR84 4.3 27.0 1.0 CB A:GLU83 4.3 35.4 1.0 CE1 J:PHE25 4.4 30.3 1.0 CG A:LYS87 4.4 36.5 1.0 CE J:MET1 4.4 32.7 1.0 CG A:TYR84 4.7 30.8 1.0 CA A:GLU83 4.8 34.1 1.0 NZ A:LYS87 4.9 41.3 1.0 CG J:LYS9 4.9 32.1 1.0 C A:TYR84 5.0 30.5 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.