Magnesium in PDB 7oq8: Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178

The structure of Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178, PDB code: 7oq8 was solved by F.Centorrino, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.93 / 1.43
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.018, 110.832, 60.932, 90, 90, 90
R / Rfree (%)	18 / 20.6

The structure of Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178 (pdb code 7oq8). 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 Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178, PDB code: 7oq8:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:17.3 occ:0.50 O A:HOH589 2.5 39.7 1.0 O A:HOH441 2.5 21.4 1.0 OE1 A:GLU2 2.5 24.6 1.0 CD A:GLU2 3.4 25.5 1.0 OE2 A:GLU2 3.8 24.6 1.0 HA A:GLU2 4.0 18.6 1.0 H A:ARG3 4.1 18.3 1.0 O A:HOH561 4.3 21.8 1.0 O A:HOH640 4.4 22.4 1.0 CG A:GLU2 4.7 23.2 1.0 HB3 A:GLU2 4.7 25.0 1.0 CA A:GLU2 4.9 15.5 1.0 N A:ARG3 4.9 15.3 1.0 HG2 A:GLU2 5.0 27.8 1.0

Magnesium binding site 2 out of 3 in the Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:28.8 occ:1.00 O A:HOH444 2.0 37.6 1.0 O A:HOH448 2.1 31.2 1.0 OE2 A:GLU89 2.4 21.6 1.0 CD A:GLU89 3.4 16.7 1.0 HG2 A:GLU89 3.7 16.7 1.0 HG2 A:GLU86 3.7 24.6 1.0 HH12 A:ARG85 3.8 29.0 1.0 O A:HOH514 3.9 31.9 1.0 O A:HOH598 4.0 40.6 1.0 HE22 A:GLN93 4.0 25.2 1.0 CG A:GLU89 4.1 13.9 1.0 HH11 A:ARG85 4.2 29.0 1.0 HB3 A:GLU89 4.2 20.4 1.0 OE1 A:GLU89 4.3 17.6 1.0 NH1 A:ARG85 4.4 24.1 1.0 HA A:GLU86 4.4 18.7 1.0 HG1 A:THR90 4.5 25.3 1.0 OE1 A:GLN93 4.5 19.4 1.0 NE2 A:GLN93 4.7 21.0 1.0 CG A:GLU86 4.7 20.5 1.0 CB A:GLU89 4.7 17.0 1.0 HB3 A:GLU86 4.8 22.6 1.0 OG1 A:THR90 4.9 21.1 1.0 HG3 A:GLU89 4.9 16.7 1.0 CD A:GLN93 5.0 21.1 1.0 O A:HOH415 5.0 39.0 1.0

Magnesium binding site 3 out of 3 in the Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ternary Complex of 14-3-3 Sigma, Estrogen Receptor Alfa Phosphopeptide, and WQ178 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:22.6 occ:1.00 OE2 A:GLU35 2.0 30.0 1.0 O A:HOH479 2.1 38.8 1.0 O A:GLU110 2.4 24.2 1.0 CD A:GLU35 3.0 42.2 1.0 H A:GLY112 3.3 33.5 1.0 OE2 A:GLU110 3.4 50.7 1.0 OE1 A:GLU35 3.5 49.9 1.0 C A:GLU110 3.5 22.4 1.0 HB3 A:GLU110 3.9 26.4 1.0 N A:GLY112 3.9 27.9 1.0 HA A:GLU110 4.0 21.9 1.0 HA3 A:GLY112 4.0 43.0 1.0 HA A:ALA111 4.2 21.9 1.0 CG A:GLU35 4.3 21.8 1.0 HG2 A:GLU35 4.3 26.1 1.0 CA A:GLU110 4.3 18.2 1.0 CD A:GLU110 4.3 40.5 1.0 O A:HOH536 4.3 34.5 1.0 CB A:GLU110 4.5 22.0 1.0 N A:ALA111 4.5 18.9 1.0 CA A:GLY112 4.5 35.9 1.0 HG3 A:GLU35 4.5 26.1 1.0 O A:HOH581 4.7 38.9 1.0 CA A:ALA111 4.7 18.3 1.0 C A:ALA111 4.7 23.0 1.0 OE1 A:GLU110 4.9 54.8 1.0 HA2 A:GLY112 5.0 43.0 1.0

F.Centorrino, Q.Wu, P.Cossar, L.Brunsveld, C.Ottmann. A Crystallography-Based Study of Fragment Extensions Into the 14-3-3 Binding Groove To Be Published.