Magnesium 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:

Chlorine	(Cl)	3 atoms
Fluorine	(F)	1 atom

The binding sites of Magnesium 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 Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 29 (1076409), PDB code: 8qs2:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 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 Magnesium with other atoms in the Mg 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:Mg303 b:91.7 occ:1.00 OE1 A:GLU35 4.3 65.0 1.0 OE2 A:GLU35 4.6 72.5 1.0 CD A:GLU35 4.9 66.4 1.0

Magnesium binding site 2 out of 4 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 Magnesium with other atoms in the Mg 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:Mg304 b:62.1 occ:1.00 O A:HOH403 2.6 57.9 1.0 N A:ARG3 2.8 48.8 1.0 CB A:ARG3 3.3 49.0 1.0 CA A:ARG3 3.6 47.4 1.0 C A:GLU2 3.7 48.9 1.0 CA A:GLU2 3.8 50.6 1.0 CE A:LYS32 3.9 49.7 1.0 CD A:LYS32 3.9 49.7 1.0 O A:HOH464 4.1 51.2 1.0 OE1 A:GLU2 4.3 64.6 1.0 CG A:LYS32 4.3 47.4 1.0 O A:MET1 4.4 48.9 1.0 NZ A:LYS32 4.5 52.2 1.0 CB A:GLU2 4.6 51.8 1.0 CG A:ARG3 4.7 49.1 1.0 N A:GLU2 4.9 51.1 1.0 CB A:LYS32 4.9 50.2 1.0 C A:ARG3 4.9 46.8 1.0 O A:GLU2 4.9 47.8 1.0 CG A:GLU2 4.9 53.8 1.0

Magnesium binding site 3 out of 4 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 Magnesium with other atoms in the Mg 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:Mg305 b:73.3 occ:1.00 OE2 A:GLU89 2.3 54.1 1.0 O A:HOH482 2.7 62.8 1.0 CD A:GLU89 3.4 53.0 1.0 NH1 A:ARG85 4.1 52.8 1.0 OE1 A:GLU89 4.1 52.4 1.0 O A:HOH427 4.3 53.0 1.0 CG A:GLU89 4.4 50.0 1.0 O A:VAL134 4.8 57.0 1.0 CG A:GLU86 5.0 53.0 1.0 NE2 A:GLN93 5.0 48.1 1.0

Magnesium binding site 4 out of 4 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 Magnesium with other atoms in the Mg binding site number 4 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:Mg306 b:109.8 occ:1.00 O A:GLU71 3.0 113.5 1.0 C A:GLU71 4.2 116.1 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.