Chlorine in PDB 8qs3: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848), PDB code: 8qs3 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)	70.96 / 1.60
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.685, 89.262, 116.969, 90, 90, 90
R / Rfree (%)	18.4 / 19.9

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) also contains other interesting chemical elements:

Magnesium	(Mg)	10 atoms
Iodine	(I)	2 atoms

The binding sites of Chlorine atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) (pdb code 8qs3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848), PDB code: 8qs3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 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, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:81.8 occ:1.00 NZ A:LYS160 2.9 58.3 1.0 O A:HOH641 2.9 49.2 1.0 CE A:LYS160 3.5 53.4 1.0 CD A:LYS160 3.5 45.6 1.0 C A:ASP156 3.5 17.1 1.0 N A:ILE157 3.5 15.8 1.0 O A:ASP156 3.6 19.2 1.0 CB A:ASP156 3.6 18.4 1.0 CG1 A:ILE157 3.8 17.1 1.0 CA A:ILE157 3.8 15.9 1.0 CA A:ASP156 4.2 16.7 1.0 CB A:ILE157 4.4 15.6 1.0 CG A:LYS160 4.6 35.5 1.0 CG A:ASP156 4.9 20.5 1.0 O A:GLU153 4.9 18.4 1.0 CD1 A:ILE157 5.0 18.9 1.0

Chlorine binding site 2 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) 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, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:28.0 occ:1.00 O M:HOH546 2.9 37.5 1.0 NZ A:LYS9 3.1 15.1 1.0 CE A:LYS9 3.8 13.9 1.0 CA M:TYR84 3.8 13.8 1.0 CD A:LYS9 3.8 12.8 1.0 CD M:LYS87 3.9 24.2 1.0 CD1 M:TYR84 3.9 12.6 1.0 O M:GLU83 4.0 14.1 1.0 CZ A:PHE25 4.0 13.8 1.0 N M:TYR84 4.1 12.9 1.0 C M:GLU83 4.1 13.8 1.0 CB M:LYS87 4.1 16.2 1.0 CB M:TYR84 4.1 14.3 1.0 CE1 A:PHE25 4.3 15.7 1.0 CE A:MET1 4.4 32.4 1.0 CB M:GLU83 4.4 14.4 1.0 CG M:TYR84 4.5 14.4 1.0 CG M:LYS87 4.5 19.7 1.0 O M:HOH430 4.6 29.9 1.0 CA M:GLU83 5.0 13.2 1.0 CG A:LYS9 5.0 11.9 1.0 CE1 M:TYR84 5.0 14.3 1.0

Chlorine binding site 3 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848)


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 23 (1083848) within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl301 b:30.9 occ:1.00 O M:HOH552 2.8 52.8 1.0 O A:HOH619 3.0 40.0 1.0 NZ M:LYS9 3.1 18.8 1.0 CA A:TYR84 3.7 12.5 1.0 CE M:LYS9 3.7 15.7 1.0 CD M:LYS9 3.8 15.1 1.0 CD A:LYS87 3.9 24.4 1.0 CD1 A:TYR84 3.9 14.5 1.0 O A:GLU83 3.9 12.4 1.0 N A:TYR84 4.0 11.9 1.0 C A:GLU83 4.0 13.9 1.0 CB A:TYR84 4.0 13.6 1.0 CB A:LYS87 4.1 15.3 1.0 CZ M:PHE25 4.1 16.4 1.0 CB A:GLU83 4.3 13.0 1.0 CG A:TYR84 4.4 13.6 1.0 CE1 M:PHE25 4.4 16.3 1.0 CG A:LYS87 4.5 19.5 1.0 O A:HOH475 4.7 35.6 1.0 CA A:GLU83 4.9 12.5 1.0 CE1 A:TYR84 4.9 13.8 1.0 C A:TYR84 5.0 13.5 1.0 CG M:LYS9 5.0 13.3 1.0

Chlorine binding site 4 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 23 (1083848) within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl302 b:124.2 occ:1.00 O M:HOH504 2.6 22.1 1.0 NZ M:LYS160 2.8 33.5 1.0 CE M:LYS160 3.3 31.5 1.0 CG M:ASP156 3.7 24.1 1.0 CB M:ASP156 3.7 17.6 1.0 OD2 M:ASP156 3.7 35.4 1.0 OD1 M:ASP156 4.2 29.8 1.0 CA M:ASP156 4.7 14.2 1.0 CD M:LYS160 4.7 26.9 1.0 O M:ASP156 4.9 11.4 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.