Magnesium in PDB 8qsf: Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853)., PDB code: 8qsf 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)	61.00 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.999, 88.19, 118.015, 90, 90, 90
R / Rfree (%)	17.9 / 20.3

The structure of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). also contains other interesting chemical elements:

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

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). (pdb code 8qsf). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 7 binding sites of Magnesium where determined in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853)., PDB code: 8qsf:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7;

Magnesium binding site 1 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:32.9 occ:1.00 O A:HOH437 1.9 39.6 1.0 O A:HOH591 2.2 46.9 1.0 O A:HOH567 2.3 40.1 1.0 OE2 A:GLU89 2.4 16.2 1.0 O A:HOH422 2.4 33.6 1.0 CD A:GLU89 3.5 14.6 1.0 O A:HOH534 3.8 35.3 1.0 CG A:GLU89 4.2 12.9 1.0 O A:HOH580 4.3 36.3 1.0 OE1 A:GLU89 4.3 12.7 1.0 NH1 A:ARG85 4.5 17.7 1.0 OE1 A:GLN93 4.7 12.6 1.0 NE2 A:GLN93 4.7 13.5 1.0 CG A:GLU86 4.8 19.6 1.0 CB A:GLU89 4.8 11.2 1.0

Magnesium binding site 2 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:68.4 occ:1.00 CB A:GLU75 3.4 101.0 1.0 CA A:GLU75 3.6 111.6 1.0 N A:GLU75 4.0 107.2 1.0 O A:GLY73 4.5 80.6 1.0 C A:SER74 4.8 96.7 1.0 CG A:GLU75 4.8 94.5 1.0 C A:GLU75 4.9 129.0 1.0

Magnesium binding site 3 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:50.5 occ:1.00 NZ A:LYS32 3.3 21.1 1.0 CE A:LYS32 4.1 17.5 1.0 CA A:GLU2 4.3 8.4 1.0 O A:MET1 4.4 15.4 1.0 CD A:LYS32 4.4 15.6 1.0 N A:ARG3 4.7 7.2 1.0 CG A:GLU2 4.9 8.2 1.0 N A:GLU2 4.9 10.3 1.0 CB A:GLU2 4.9 8.0 1.0 C A:MET1 5.0 15.5 1.0

Magnesium binding site 4 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg303 b:19.4 occ:1.00 O J:HOH424 2.2 36.2 1.0 O J:HOH510 2.2 39.1 1.0 O J:GLU161 2.4 13.6 1.0 O J:HOH519 2.5 31.6 1.0 C J:GLU161 3.6 14.8 1.0 CA J:GLU161 4.3 14.0 1.0 OE1 J:GLU161 4.3 23.6 1.0 CB J:GLU161 4.4 14.0 1.0 N J:MET162 4.7 15.3 1.0 CA J:MET162 4.9 14.2 1.0

Magnesium binding site 5 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg304 b:25.2 occ:1.00 O J:HOH547 2.0 49.1 1.0 O J:HOH438 2.1 34.4 1.0 O J:HOH526 2.1 40.4 1.0 O J:HOH506 2.4 30.4 1.0 OE2 J:GLU89 2.5 16.0 1.0 CD J:GLU89 3.5 15.8 1.0 O J:HOH523 3.9 40.5 1.0 O J:HOH462 4.1 36.0 1.0 CG J:GLU89 4.2 13.7 1.0 O J:HOH528 4.3 34.7 1.0 OE1 J:GLN93 4.4 14.2 1.0 OE1 J:GLU89 4.5 11.5 1.0 NE2 J:GLN93 4.5 15.0 1.0 NH1 J:ARG85 4.7 12.5 1.0 CB J:GLU89 4.8 12.5 1.0 OG1 J:THR90 4.8 13.5 1.0 CD J:GLN93 4.9 15.1 1.0 CG J:GLU86 5.0 22.9 1.0

Magnesium binding site 6 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


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 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg305 b:51.8 occ:1.00 O J:HOH456 2.5 43.8 1.0 OG J:SER74 3.2 40.0 1.0 OE2 J:GLU72 3.8 57.8 1.0 CB J:SER74 3.9 34.2 1.0 OE2 J:GLU76 4.4 32.2 1.0 CA J:SER74 4.6 34.0 1.0 OE1 J:GLU76 4.7 33.2 1.0 CD J:GLU72 4.8 41.5 1.0 CD J:GLU76 5.0 34.0 1.0

Magnesium binding site 7 out of 7 in the Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853).


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Ternary Structure of 14-3-3S, Braf Phosphopeptide (PS365) and Compound 22 (1083853). within 5.0Å range: probe atom residue distance (Å) B Occ J:Mg306 b:77.0 occ:1.00 O J:HOH416 3.3 25.4 1.0 OE2 J:GLU2 4.4 21.1 1.0 CG J:GLU2 4.4 14.5 1.0 CD J:GLU2 4.5 21.7 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.