Magnesium in PDB 8qs5: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs5 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)	33.86 / 2.00
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.969, 150.613, 75.825, 90, 90, 90
R / Rfree (%)	20.2 / 23

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Fluorine	(F)	4 atoms

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) (pdb code 8qs5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354), PDB code: 8qs5:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:55.8 occ:1.00 O A:HOH491 2.3 54.4 1.0 N A:ARG3 2.9 46.1 1.0 CB A:ARG3 3.5 45.0 1.0 CA A:GLU2 3.7 47.5 1.0 CA A:ARG3 3.8 44.8 1.0 C A:GLU2 3.8 45.4 1.0 CE A:LYS32 4.0 47.1 1.0 CD A:LYS32 4.0 45.2 1.0 O A:HOH473 4.0 47.7 1.0 CB A:GLU2 4.4 47.2 1.0 CG A:GLU2 4.4 52.3 1.0 O A:MET1 4.4 44.1 1.0 CG A:LYS32 4.4 44.0 1.0 NZ A:LYS32 4.8 48.1 1.0 N A:GLU2 4.9 45.2 1.0 CG A:ARG3 4.9 44.9 1.0 CB A:LYS32 4.9 46.7 1.0 O A:GLU2 5.0 43.8 1.0

Magnesium binding site 2 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:85.7 occ:1.00 OE2 A:GLU89 3.4 53.0 1.0 CG A:GLU86 3.5 51.5 1.0 CB A:GLU86 4.0 47.3 1.0 CD A:GLU86 4.1 54.2 1.0 CD A:GLU89 4.2 51.1 1.0 NH1 A:ARG85 4.4 53.4 1.0 CA A:GLU86 4.5 44.5 1.0 OE2 A:GLU86 4.5 55.1 1.0 O A:GLU86 4.7 46.0 1.0 CG A:GLU89 4.7 46.9 1.0 OG1 A:THR90 4.8 47.8 1.0 OE1 A:GLU86 4.8 56.8 1.0 OE1 A:GLU89 4.9 50.7 1.0

Magnesium binding site 3 out of 3 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) within 5.0Å range:

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.