Magnesium in PDB 7b15: 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure

The structure of 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure, PDB code: 7b15 was solved by L.Soini, S.Leysen, J.Davis, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.65 / 1.59
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	83.299, 113.45, 63.2, 90, 90, 90
R / Rfree (%)	14 / 15.9

The binding sites of Magnesium atom in the 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure (pdb code 7b15). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure, PDB code: 7b15:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:13.0 occ:1.00 O A:HOH545 2.3 27.0 1.0 O A:GLU110 2.3 20.0 1.0 O A:HOH647 2.4 22.6 1.0 OE1 A:GLU35 2.4 23.2 1.0 OE2 A:GLU35 2.7 26.0 1.0 CD A:GLU35 2.9 30.1 1.0 H A:GLY112 3.5 22.2 1.0 C A:GLU110 3.6 17.5 1.0 HB3 A:GLU110 3.8 19.4 1.0 HA A:ALA111 4.0 18.3 1.0 O A:HOH666 4.1 40.2 1.0 N A:GLY112 4.1 18.5 1.0 HA A:GLU110 4.3 18.3 1.0 CG A:GLU35 4.4 15.4 1.0 HA3 A:GLY112 4.4 23.4 1.0 CA A:GLU110 4.4 15.3 1.0 N A:ALA111 4.5 14.6 1.0 CB A:GLU110 4.6 16.1 1.0 O A:HOH484 4.6 27.0 1.0 OE1 A:GLU110 4.6 31.0 1.0 CA A:ALA111 4.6 15.3 1.0 HG2 A:GLU35 4.6 18.5 1.0 HG3 A:GLU35 4.8 18.5 1.0 C A:ALA111 4.8 17.7 1.0 CA A:GLY112 4.9 19.4 1.0

Magnesium binding site 2 out of 4 in the 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:12.4 occ:0.50 OE1 A:GLU2 2.4 16.9 1.0 O A:HOH657 2.4 40.7 1.0 O A:HOH460 2.5 17.6 1.0 O A:HOH675 2.7 34.8 1.0 CD A:GLU2 3.4 20.7 1.0 OE2 A:GLU2 3.8 16.9 1.0 HA A:GLU2 4.1 14.8 1.0 H A:ARG3 4.2 15.1 1.0 O A:HOH613 4.4 16.4 1.0 O A:HOH668 4.5 19.2 1.0 CG A:GLU2 4.7 13.9 1.0 HB3 A:GLU2 4.7 15.5 1.0 CA A:GLU2 4.9 12.3 1.0 HG2 A:GLU2 5.0 16.7 1.0

Magnesium binding site 3 out of 4 in the 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:34.9 occ:1.00 HZ3 A:LYS141 2.1 67.8 1.0 O A:HOH737 2.7 22.9 1.0 NZ A:LYS141 2.8 56.5 1.0 HZ2 A:LYS141 2.8 67.8 1.0 HD3 A:LYS141 2.9 44.3 1.0 HD2 A:LYS141 3.3 44.3 1.0 CD A:LYS141 3.4 36.9 1.0 HZ1 A:LYS141 3.4 67.8 1.0 CE A:LYS141 3.6 49.9 1.0 HE2 A:LYS141 4.0 59.9 1.0 HE3 A:LYS141 4.4 59.9 1.0 O A:HOH746 4.7 27.8 1.0 CG A:LYS141 4.9 27.5 1.0

Magnesium binding site 4 out of 4 in the 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of 14-3-3SIGMA in Complex with SHN3PT869 Phosphopeptide Crystal Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:14.4 occ:1.00 O A:HOH725 2.9 27.3 1.0 O A:HOH662 3.1 22.5 1.0 HA A:TYR84 3.1 15.6 1.0 HD2 A:LYS87 3.2 27.0 0.5 HD2 A:LYS87 3.2 25.5 0.5 HD1 A:TYR84 3.3 16.4 1.0 HB2 A:LYS87 3.5 18.4 0.5 HB2 A:LYS87 3.5 18.4 0.5 HD3 A:LYS87 3.6 27.0 0.5 HB3 A:GLU83 3.6 16.3 1.0 HB2 A:TYR84 3.8 16.4 1.0 CD A:LYS87 3.8 22.5 0.5 CA A:TYR84 3.9 13.0 1.0 O A:GLU83 4.0 13.4 1.0 CD A:LYS87 4.0 21.2 0.5 HB3 A:LYS87 4.0 18.4 0.5 HB3 A:LYS87 4.1 18.4 0.5 HD3 A:LYS87 4.1 25.5 0.5 CD1 A:TYR84 4.1 13.7 1.0 N A:TYR84 4.1 11.4 1.0 C A:GLU83 4.1 12.4 1.0 CB A:LYS87 4.2 15.3 0.5 CB A:LYS87 4.2 15.4 0.5 CB A:TYR84 4.3 13.7 1.0 HB2 A:GLU83 4.4 16.3 1.0 CB A:GLU83 4.4 13.6 1.0 HZ2 A:LYS87 4.6 34.0 0.5 CG A:LYS87 4.6 22.0 0.5 H A:TYR84 4.6 13.7 1.0 CG A:LYS87 4.6 22.2 0.5 O A:HOH469 4.6 23.8 1.0 CG A:TYR84 4.6 11.2 1.0 HG3 A:LYS87 4.8 26.7 0.5 HZ3 A:LYS87 4.8 34.0 0.5 O A:HOH726 4.9 43.8 1.0 HG3 A:LYS87 4.9 26.4 0.5 CA A:GLU83 4.9 12.3 1.0 NZ A:LYS87 5.0 28.3 0.5 CE A:LYS87 5.0 35.2 0.5

L.Soini, S.Leysen, J.Davis, C.Ottmann. 14-3-3 Sigma in Complex with Phosphopeptides To Be Published.