Chlorine in PDB 8q5c: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475), PDB code: 8q5c 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)	34.60 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.77, 149.426, 76.623, 90, 90, 90
R / Rfree (%)	21.3 / 26.2

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475) also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475) (pdb code 8q5c). 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, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475), PDB code: 8q5c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475)


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, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:48.3 occ:1.00 O A:HOH512 2.9 50.1 1.0 CA A:TYR84 3.7 44.7 1.0 O A:GLU83 3.9 42.3 1.0 N A:TYR84 3.9 46.5 1.0 C A:GLU83 4.0 44.9 1.0 CD1 A:TYR84 4.1 43.9 1.0 CB A:LYS87 4.1 45.1 1.0 CB A:TYR84 4.2 43.0 1.0 CD A:LYS87 4.3 49.5 1.0 CB A:GLU83 4.4 45.8 1.0 CE A:LYS87 4.4 54.4 1.0 CG A:LYS87 4.6 50.3 1.0 CG A:TYR84 4.6 44.0 1.0 CA A:GLU83 4.9 49.4 1.0 C A:TYR84 4.9 42.9 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475)


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, C-Raf Phosphopeptide (PS259) and Compound 12 (1075475) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:49.5 occ:1.00 CL2 A:W5T305 0.0 49.5 1.0 C10 A:W5T305 1.7 44.9 1.0 C9 A:W5T305 2.7 45.2 1.0 C11 A:W5T305 2.7 40.8 1.0 O A:ASP215 3.8 39.2 1.0 CD2 A:LEU218 3.8 42.1 1.0 CG1 P:VAL263 3.8 53.3 1.0 CD1 A:ILE219 3.9 41.1 1.0 CB A:ASP215 3.9 43.7 1.0 CA A:ASP215 3.9 42.6 1.0 C8 A:W5T305 4.0 47.1 1.0 C12 A:W5T305 4.0 41.9 1.0 CG1 A:ILE219 4.0 40.3 1.0 OD1 A:ASP215 4.1 46.3 1.0 CG A:ASP215 4.1 47.5 1.0 C A:ASP215 4.2 41.3 1.0 CB P:VAL263 4.3 57.9 1.0 CG A:LEU218 4.4 41.0 1.0 CG P:PRO261 4.4 44.6 1.0 CB A:LEU218 4.5 40.3 1.0 C7 A:W5T305 4.5 45.4 1.0 CD P:PRO261 4.5 42.5 1.0 O A:HOH445 4.6 52.6 1.0 OD2 A:ASP215 4.9 50.4 1.0 O P:PRO261 4.9 43.7 1.0 CG2 P:VAL263 4.9 61.3 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.