Chlorine in PDB 8qs2: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409), PDB code: 8qs2 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)	33.49 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.27, 148.983, 76.532, 90, 90, 90
R / Rfree (%)	20.1 / 23

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409) also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Magnesium	(Mg)	4 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409) (pdb code 8qs2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409), PDB code: 8qs2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409)


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 29 (1076409) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:50.8 occ:1.00 O A:HOH500 2.8 60.1 1.0 O A:HOH504 2.9 55.4 1.0 CA A:TYR84 3.8 46.7 1.0 O A:GLU83 3.9 47.3 1.0 N A:TYR84 3.9 48.0 1.0 C A:GLU83 4.0 47.2 1.0 CD A:LYS87 4.0 54.4 1.0 CB A:LYS87 4.2 48.9 1.0 CD1 A:TYR84 4.2 46.2 1.0 CB A:TYR84 4.2 45.8 1.0 CB A:GLU83 4.3 49.1 1.0 CG A:LYS87 4.6 52.6 1.0 CE A:LYS87 4.7 57.7 1.0 CG A:TYR84 4.7 45.9 1.0 CA A:GLU83 4.8 49.8 1.0

Chlorine binding site 2 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409)


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 29 (1076409) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:115.7 occ:1.00 CG A:LYS160 3.9 69.7 1.0 CB A:ASP156 4.0 61.2 1.0 O A:ASP156 4.1 58.1 1.0 CE A:LYS160 4.1 83.4 1.0 CD A:LYS160 4.3 77.2 1.0 C A:ASP156 4.5 56.3 1.0 CA A:ASP156 4.5 57.3 1.0 CG A:ASP156 4.6 65.2 1.0 NZ A:LYS160 4.7 87.2 1.0 CB A:LYS160 4.9 64.2 1.0 OD2 A:ASP156 4.9 65.4 1.0

Chlorine binding site 3 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:59.6 occ:1.00 CL2 A:WPW307 0.0 59.6 1.0 C10 A:WPW307 1.7 50.2 1.0 C11 A:WPW307 2.7 46.5 1.0 C9 A:WPW307 2.7 50.0 1.0 F1 A:WPW307 2.9 48.2 1.0 CB A:ASP215 3.7 49.0 1.0 CG2 P:VAL263 3.7 64.3 1.0 CG1 P:VAL263 3.8 61.4 1.0 CA A:ASP215 3.8 46.2 1.0 OD1 A:ASP215 3.9 55.1 1.0 CD2 A:LEU218 3.9 47.4 1.0 O A:ASP215 3.9 41.0 1.0 CG A:ASP215 3.9 53.3 1.0 CD1 A:ILE219 3.9 48.2 1.0 C12 A:WPW307 4.0 45.8 1.0 C8 A:WPW307 4.0 48.9 1.0 CG1 A:ILE219 4.2 44.8 1.0 C A:ASP215 4.3 45.5 1.0 CB P:VAL263 4.4 67.0 1.0 C7 A:WPW307 4.5 48.0 1.0 CG A:LEU218 4.6 43.9 1.0 CB A:LEU218 4.6 46.9 1.0 OD2 A:ASP215 4.6 55.3 1.0 O A:HOH459 4.6 63.7 1.0 CG P:PRO261 4.7 51.3 1.0 CD P:PRO261 4.8 48.4 1.0 O P:PRO261 5.0 52.4 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.