Magnesium in PDB 7orh: Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ178

The structure of Ternary Complex of 14-3-3 Sigma, P27PT198 Phosphopeptide, and WQ178, PDB code: 7orh 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)	41.53 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.428, 111.483, 62.261, 90, 90, 90
R / Rfree (%)	17.7 / 21.3

The structure of Ternary Complex of 14-3-3 Sigma, P27PT198 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, P27PT198 Phosphopeptide, and WQ178 (pdb code 7orh). 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 WQ178, PDB code: 7orh:
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 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, P27PT198 Phosphopeptide, and WQ178 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:11.5 occ:0.63 O A:HOH570 2.0 26.8 1.0 OE1 A:GLU2 2.2 14.5 1.0 O A:HOH491 2.6 12.6 1.0 CD A:GLU2 3.3 13.4 1.0 OE2 A:GLU2 3.7 12.2 1.0 HA A:GLU2 3.9 11.8 1.0 H A:ARG3 4.0 16.9 1.0 O A:HOH550 4.1 14.3 1.0 HB3 A:GLU2 4.5 13.0 1.0 CG A:GLU2 4.5 10.5 1.0 O A:HOH469 4.6 15.6 1.0 O A:HOH437 4.6 18.6 1.0 CA A:GLU2 4.8 9.8 1.0 CB A:GLU2 4.8 10.8 1.0 N A:ARG3 4.8 14.1 1.0 HG2 A:GLU2 4.8 12.6 1.0

Magnesium binding site 2 out of 2 in the Ternary Complex of 14-3-3 Sigma, P27PT198 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, P27PT198 Phosphopeptide, and WQ178 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:21.5 occ:1.00 O A:HOH485 2.2 31.3 1.0 O A:HOH415 2.2 18.6 1.0 OE2 A:GLU89 2.5 13.9 1.0 CD A:GLU89 3.6 12.3 1.0 HG2 A:GLU89 3.7 14.1 1.0 HG2 A:GLU86 3.8 16.9 1.0 HH12 A:ARG85 4.0 15.9 1.0 HE22 A:GLN93 4.1 14.5 1.0 CG A:GLU89 4.2 11.7 1.0 O A:HOH533 4.3 24.7 1.0 HG1 A:THR90 4.3 17.4 1.0 HB3 A:GLU89 4.4 12.4 1.0 HH11 A:ARG85 4.4 15.9 1.0 O A:HOH586 4.4 25.8 1.0 OE1 A:GLN93 4.5 11.6 1.0 HA A:GLU86 4.5 13.4 1.0 O A:HOH593 4.5 30.0 1.0 OE1 A:GLU89 4.5 10.3 1.0 NH1 A:ARG85 4.6 13.2 1.0 NE2 A:GLN93 4.7 12.1 1.0 CG A:GLU86 4.7 14.0 1.0 OG1 A:THR90 4.7 14.5 1.0 HB3 A:GLU86 4.7 13.6 1.0 CB A:GLU89 4.9 10.3 1.0 O A:HOH405 4.9 30.9 1.0 CD A:GLN93 5.0 14.4 1.0 HG3 A:GLU89 5.0 14.1 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.