Magnesium in PDB 7or8: Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136

The structure of Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136, PDB code: 7or8 was solved by F.Centorrino, Q.Wu, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.42 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.55, 111.558, 62.346, 90, 90, 90
R / Rfree (%)	15.5 / 18.9

The structure of Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136 also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136 (pdb code 7or8). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136, PDB code: 7or8:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136


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, P27PT198 Phosphopeptide, and WQ136 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:8.0 occ:0.61 O A:HOH444 2.6 8.8 1.0 O A:HOH573 2.6 14.3 1.0 O A:HOH666 2.6 34.8 1.0 OE1 A:GLU2 2.7 8.9 1.0 CD A:GLU2 3.6 14.0 1.0 OE2 A:GLU2 3.9 12.7 1.0 HA A:GLU2 4.2 6.7 1.0 H A:ARG3 4.3 8.7 1.0 O A:HOH431 4.5 12.1 1.0 O A:HOH535 4.6 26.1 1.0 O A:HOH565 4.8 11.7 1.0 CG A:GLU2 4.9 4.8 1.0 HB3 A:GLU2 5.0 7.1 1.0

Magnesium binding site 2 out of 2 in the Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ136


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, P27PT198 Phosphopeptide, and WQ136 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg306 b:25.2 occ:1.00 O A:HOH409 2.1 23.5 1.0 O A:HOH508 2.2 38.1 1.0 O A:HOH646 2.3 34.0 1.0 O A:HOH600 2.4 31.6 1.0 OE2 A:GLU89 2.5 16.1 1.0 CD A:GLU89 3.5 12.1 1.0 HG2 A:GLU89 3.8 13.2 1.0 HG2 A:GLU86 3.8 14.1 1.0 HH12 A:ARG85 4.0 17.2 1.0 HE22 A:GLN93 4.1 14.0 1.0 O A:HOH549 4.1 25.1 1.0 CG A:GLU89 4.2 11.0 1.0 HB3 A:GLU89 4.3 8.6 1.0 O A:HOH593 4.3 24.1 1.0 HH11 A:ARG85 4.4 17.2 1.0 OE1 A:GLU89 4.4 7.0 1.0 OE1 A:GLN93 4.4 11.5 1.0 HG1 A:THR90 4.5 15.7 1.0 HA A:GLU86 4.5 11.8 1.0 NH1 A:ARG85 4.5 14.4 1.0 O A:HOH626 4.6 27.9 1.0 HB3 A:GLU86 4.6 9.8 1.0 NE2 A:GLN93 4.7 11.7 1.0 CG A:GLU86 4.7 11.7 1.0 OG1 A:THR90 4.8 13.1 1.0 CB A:GLU89 4.8 7.1 1.0 O A:HOH403 4.8 34.8 1.0 CD A:GLN93 5.0 13.2 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.