Chlorine in PDB 8qs4: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 22 (1083853)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 22 (1083853), PDB code: 8qs4 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)	34.02 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.3, 149.224, 76.442, 90, 90, 90
R / Rfree (%)	21.2 / 24.4

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 22 (1083853) also contains other interesting chemical elements:

Bromine	(Br)	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 22 (1083853) (pdb code 8qs4). 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 22 (1083853), PDB code: 8qs4:
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 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, C-Raf Phosphopeptide (PS259) and Compound 22 (1083853) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:49.2 occ:1.00 O A:HOH499 3.0 53.8 1.0 O A:HOH480 3.1 50.8 1.0 CA A:TYR84 3.9 42.1 1.0 CD A:LYS87 3.9 50.8 1.0 O A:GLU83 4.0 42.1 1.0 N A:TYR84 4.0 41.4 1.0 C A:GLU83 4.1 39.9 1.0 CB A:LYS87 4.2 41.1 1.0 CD1 A:TYR84 4.2 41.0 1.0 CB A:TYR84 4.3 41.0 1.0 CB A:GLU83 4.5 41.2 1.0 CG A:LYS87 4.6 45.8 1.0 CG A:TYR84 4.8 40.9 1.0 NZ A:LYS87 4.8 55.2 1.0 CA A:GLU83 4.9 42.6 1.0

Chlorine binding site 2 out of 2 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 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, C-Raf Phosphopeptide (PS259) and Compound 22 (1083853) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:83.5 occ:1.00 OE2 A:GLU161 3.0 74.4 1.0 CD A:GLU161 4.0 65.1 1.0 CG1 A:ILE157 4.0 50.5 1.0 CG2 A:ILE157 4.0 48.8 1.0 CG A:GLU161 4.1 56.1 1.0 CA A:ILE157 4.1 44.6 1.0 NH1 A:ARG117 4.2 64.9 1.0 CB A:ILE157 4.2 46.1 1.0 CD A:LYS160 4.6 64.1 1.0 CB A:LYS160 4.8 53.4 1.0 CD1 A:ILE157 4.8 47.0 1.0 O A:ILE157 4.9 46.3 1.0 NH2 A:ARG117 5.0 62.4 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.