Magnesium in PDB 8qsg: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384)., PDB code: 8qsg 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)	48.85 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.722, 88.183, 117.175, 90, 90, 90
R / Rfree (%)	18.2 / 21.7

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Bromine	(Br)	2 atoms
Fluorine	(F)	2 atoms

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). (pdb code 8qsg). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384)., PDB code: 8qsg:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


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, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:44.1 occ:1.00 OE2 A:GLU89 2.2 22.9 1.0 O A:HOH512 2.3 44.6 1.0 O A:HOH446 2.4 47.0 1.0 CD A:GLU89 3.3 24.3 1.0 O A:HOH462 3.6 47.5 1.0 CG A:GLU89 4.1 22.6 1.0 OE1 A:GLU89 4.2 20.9 1.0 NH1 A:ARG85 4.4 29.1 1.0 NE2 A:GLN93 4.5 21.2 1.0 OE1 A:GLN93 4.7 22.4 1.0 CB A:GLU89 4.8 17.9 1.0 CG A:GLU86 4.9 27.0 1.0 O A:HOH408 5.0 33.2 1.0

Magnesium binding site 2 out of 6 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


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, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range:

Magnesium binding site 3 out of 6 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


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, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:58.3 occ:1.00 NZ A:LYS32 3.5 33.1 1.0 CA A:GLU2 4.3 18.5 1.0 CE A:LYS32 4.3 29.6 1.0 O A:MET1 4.4 25.0 1.0 CD A:LYS32 4.5 25.0 1.0 N A:ARG3 4.8 16.6 1.0 CG A:GLU2 4.8 14.4 1.0 CB A:GLU2 4.9 16.2 1.0 N A:GLU2 4.9 20.5 1.0 C A:MET1 4.9 27.7 1.0

Magnesium binding site 4 out of 6 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


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, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg303 b:41.2 occ:1.00 O J:HOH407 1.8 36.8 1.0 OE2 J:GLU89 2.1 22.9 1.0 O J:HOH471 2.5 44.1 1.0 O J:HOH484 2.7 46.0 1.0 CD J:GLU89 3.3 21.3 1.0 O J:HOH415 4.0 26.5 1.0 OE1 J:GLU89 4.0 19.3 1.0 CG J:GLU89 4.4 20.8 1.0 O J:HOH403 4.4 43.2 1.0 NH1 J:ARG85 4.4 20.2 1.0 NE2 J:GLN93 4.5 20.9 1.0 O J:VAL134 4.6 25.9 1.0 OG1 J:THR136 4.9 34.5 1.0

Magnesium binding site 5 out of 6 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg304 b:82.5 occ:1.00 CB J:SER74 3.5 40.8 1.0 OE2 J:GLU76 3.8 51.7 1.0 OE1 J:GLU76 4.2 49.6 1.0 OE2 J:GLU72 4.2 91.8 1.0 CA J:SER74 4.3 51.5 1.0 CD J:GLU76 4.4 54.0 1.0 NZ J:LYS77 4.6 93.3 1.0 OG J:SER74 4.6 50.8 1.0

Magnesium binding site 6 out of 6 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 86 (1124384). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg305 b:68.2 occ:1.00 O J:HOH464 2.8 32.4 1.0 CG J:GLU2 3.5 21.8 1.0 CB J:GLU2 3.7 19.0 1.0 CD J:GLU2 3.9 25.9 1.0 CA J:GLU2 4.1 18.0 1.0 OE1 J:GLU2 4.2 33.8 1.0 OE2 J:GLU2 4.3 32.4 1.0 N J:ARG3 4.5 18.3 1.0 O J:HOH409 4.6 30.6 1.0 C J:GLU2 4.8 17.1 1.0 O J:HOH491 5.0 40.6 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.