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Magnesium in PDB 9ew4: Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384)

Enzymatic activity of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384)

All present enzymatic activity of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384):
2.7.11.1;

Protein crystallography data

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384), PDB code: 9ew4 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) 56.37 / 1.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 81.874, 112.61, 62.992, 90, 90, 90
R / Rfree (%) 18 / 21.1

Other elements in 9ew4:

The structure of Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Bromine (Br) 1 atom
Fluorine (F) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384) (pdb code 9ew4). 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 12MER (PS259) and Compound 86 (1124384), PDB code: 9ew4:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 9ew4

Go back to Magnesium Binding Sites List in 9ew4
Magnesium binding site 1 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) 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, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg302

b:31.2
occ:1.00
 O A:HOH412 2.0 41.0 1.0
O A:HOH448 2.0 29.6 1.0
O A:HOH542 2.2 46.6 1.0
O A:HOH569 2.2 41.0 1.0
OE2 A:GLU89 2.4 20.5 1.0
CD A:GLU89 3.4 16.4 1.0
CG A:GLU89 4.1 15.6 1.0
O A:HOH530 4.2 41.9 1.0
O A:HOH462 4.2 30.6 1.0
OE1 A:GLU89 4.3 16.2 1.0
NH1 A:ARG85 4.4 21.1 1.0
OE1 A:GLN93 4.5 18.0 1.0
CG A:GLU86 4.7 20.4 1.0
O A:HOH567 4.7 38.4 1.0
CB A:GLU89 4.7 14.3 1.0
NE2 A:GLN93 4.8 18.4 1.0
O A:HOH405 4.8 41.2 1.0
OG1 A:THR90 4.9 19.4 1.0

Magnesium binding site 2 out of 4 in 9ew4

Go back to Magnesium Binding Sites List in 9ew4
Magnesium binding site 2 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) 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, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg303

b:33.5
occ:1.00
 OE1 A:GLU75 2.2 52.8 1.0
CD A:GLU75 3.5 56.3 1.0
OE2 A:GLU75 4.3 59.1 1.0
CG A:GLU75 4.4 59.3 1.0
CB A:GLU75 4.5 57.5 1.0
O A:GLY73 4.6 70.1 1.0
CA A:GLU75 5.0 60.9 1.0

Magnesium binding site 3 out of 4 in 9ew4

Go back to Magnesium Binding Sites List in 9ew4
Magnesium binding site 3 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) 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, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg304

b:14.3
occ:0.50
 O A:HOH442 1.9 44.6 1.0
OE1 A:GLU2 2.3 20.3 1.0
O A:HOH423 2.5 19.6 1.0
CD A:GLU2 3.4 19.2 1.0
OE2 A:GLU2 3.8 19.5 1.0
O A:HOH538 4.3 19.2 1.0
O A:HOH598 4.5 22.6 1.0
CG A:GLU2 4.6 15.7 1.0
CA A:GLU2 4.8 13.5 1.0
O A:HOH425 4.9 29.1 1.0
CB A:GLU2 4.9 14.3 1.0
N A:ARG3 5.0 13.8 1.0

Magnesium binding site 4 out of 4 in 9ew4

Go back to Magnesium Binding Sites List in 9ew4
Magnesium binding site 4 out of 4 in the Ternary Structure of 14-3-3S, C-Raf Phosphopeptide 12MER (PS259) 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, C-Raf Phosphopeptide 12MER (PS259) and Compound 86 (1124384) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg306

b:18.6
occ:1.00
 O A:HOH491 2.1 30.3 1.0
OE2 A:GLU35 2.1 22.6 1.0
O A:GLU110 2.3 21.6 1.0
O A:HOH479 2.3 27.4 1.0
OE1 A:GLU35 2.7 37.5 1.0
CD A:GLU35 2.7 29.0 1.0
C A:GLU110 3.5 20.5 1.0
N A:GLY112 3.9 24.5 1.0
CG A:GLU35 4.2 25.4 1.0
CA A:GLU110 4.4 19.8 1.0
N A:ALA111 4.4 18.6 1.0
CA A:ALA111 4.4 20.0 1.0
OE1 A:GLU110 4.5 37.0 1.0
C A:ALA111 4.6 23.8 1.0
CB A:GLU110 4.6 22.9 1.0
O A:HOH411 4.7 38.2 1.0
CA A:GLY112 4.7 26.4 1.0
O A:HOH435 4.8 29.0 1.0

Reference:

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.
Page generated: Sat Aug 16 01:34:09 2025

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