Magnesium in PDB 8q55: 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: 8q55 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)	66.16 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.979, 112.047, 62.538, 90, 90, 90
R / Rfree (%)	14.2 / 16.8

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)

1 atom

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide (PS259) and Compound 21 (1075354) (pdb code 8q55). 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: 8q55:
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:Mg302 b:24.9 occ:1.00 O A:HOH411 1.9 36.3 1.0 O A:HOH427 2.0 32.4 1.0 O A:HOH462 2.3 61.8 1.0 O A:HOH592 2.3 40.6 1.0 OE2 A:GLU89 2.4 21.1 1.0 O A:HOH578 2.5 37.4 1.0 CD A:GLU89 3.4 15.5 1.0 O A:HOH467 4.0 31.5 1.0 CG A:GLU89 4.2 14.6 1.0 OE1 A:GLU89 4.3 15.2 1.0 NH1 A:ARG85 4.4 19.2 1.0 O A:HOH581 4.4 36.7 1.0 OE1 A:GLN93 4.5 16.4 1.0 O A:HOH582 4.6 36.9 1.0 CG A:GLU86 4.6 19.8 1.0 NE2 A:GLN93 4.7 18.3 1.0 CB A:GLU89 4.8 13.7 1.0 OG1 A:THR90 4.8 18.9 1.0 CD A:GLN93 5.0 15.1 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:Mg303 b:13.9 occ:0.50 O A:HOH558 0.8 97.7 0.5 OE1 A:GLU2 2.3 19.7 1.0 O A:HOH432 2.5 19.4 1.0 CD A:GLU2 3.3 16.6 1.0 OE2 A:GLU2 3.7 18.6 1.0 O A:HOH557 4.2 17.3 1.0 O A:HOH643 4.5 17.6 1.0 CG A:GLU2 4.6 15.1 1.0 CA A:GLU2 4.8 12.1 1.0 O A:HOH428 4.8 26.0 1.0 CB A:GLU2 4.9 13.6 1.0 N A:ARG3 4.9 12.6 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: probe atom residue distance (Å) B Occ A:Mg304 b:16.9 occ:1.00 O A:HOH530 2.3 33.0 1.0 OE2 A:GLU188 2.4 32.3 1.0 CD A:GLU188 3.3 19.6 1.0 CG A:GLU188 3.7 19.9 1.0 OE1 A:GLU188 4.4 23.1 1.0 O A:HOH629 4.4 35.0 1.0 O A:HOH601 4.5 37.0 1.0 CB A:GLU188 5.0 19.1 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.