Magnesium in PDB 8bi7: Binary Structure of 14-3-3S and Pkr Phosphopeptide

All present enzymatic activity of Binary Structure of 14-3-3S and Pkr Phosphopeptide:
2.7.10.2; 2.7.11.1;

The structure of Binary Structure of 14-3-3S and Pkr Phosphopeptide, PDB code: 8bi7 was solved by B.A.Somsen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.64 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.685, 112.465, 62.647, 90, 90, 90
R / Rfree (%)	17 / 18.8

The binding sites of Magnesium atom in the Binary Structure of 14-3-3S and Pkr Phosphopeptide (pdb code 8bi7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Binary Structure of 14-3-3S and Pkr Phosphopeptide, PDB code: 8bi7:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Binary Structure of 14-3-3S and Pkr Phosphopeptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Binary Structure of 14-3-3S and Pkr Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:13.7 occ:0.56 O A:HOH605 2.2 29.6 1.0 OE1 A:GLU2 2.4 16.1 1.0 O A:HOH445 2.6 15.4 1.0 O A:HOH647 2.7 30.7 1.0 CD A:GLU2 3.4 16.8 1.0 OE2 A:GLU2 3.8 15.8 1.0 O A:HOH587 4.3 15.6 1.0 O A:HOH692 4.4 15.1 1.0 CG A:GLU2 4.7 13.0 1.0 CA A:GLU2 4.9 10.3 1.0 N A:ARG3 5.0 9.6 1.0 CB A:GLU2 5.0 11.7 1.0

Magnesium binding site 2 out of 4 in the Binary Structure of 14-3-3S and Pkr Phosphopeptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Binary Structure of 14-3-3S and Pkr Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:26.5 occ:1.00 O A:HOH419 2.0 26.6 1.0 O A:HOH639 2.1 32.9 1.0 O A:HOH486 2.2 43.3 1.0 OE2 A:GLU89 2.5 17.7 1.0 CD A:GLU89 3.5 11.8 1.0 O A:HOH446 4.2 31.4 1.0 CG A:GLU89 4.2 12.5 1.0 OE1 A:GLU89 4.4 12.5 1.0 NH1 A:ARG85 4.5 16.4 1.0 OE1 A:GLN93 4.5 14.8 1.0 O A:HOH448 4.6 27.8 1.0 O A:HOH645 4.6 30.9 1.0 CG A:GLU86 4.7 15.8 1.0 CB A:GLU89 4.8 12.0 1.0 NE2 A:GLN93 4.8 14.1 1.0 OG1 A:THR90 4.9 19.8 1.0

Magnesium binding site 3 out of 4 in the Binary Structure of 14-3-3S and Pkr Phosphopeptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Binary Structure of 14-3-3S and Pkr Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:14.9 occ:1.00 O A:GLU110 2.3 13.8 0.5 O A:GLU110 2.3 13.8 0.5 O A:HOH616 2.3 17.5 1.0 O A:HOH528 2.3 20.3 1.0 OE2 A:GLU35 2.4 15.2 1.0 OE1 A:GLU35 2.6 19.5 1.0 CD A:GLU35 2.9 19.3 1.0 C A:GLU110 3.5 11.9 0.5 C A:GLU110 3.5 11.9 0.5 N A:GLY112 4.1 13.2 1.0 O A:HOH641 4.2 23.8 1.0 CA A:GLU110 4.3 11.9 0.5 CG A:GLU35 4.4 14.8 1.0 CA A:GLU110 4.4 12.0 0.5 N A:ALA111 4.4 12.4 1.0 CB A:GLU110 4.5 13.6 0.5 CA A:ALA111 4.5 13.3 1.0 OE1 A:GLU110 4.5 23.0 0.5 O A:HOH460 4.5 20.2 1.0 CB A:GLU110 4.6 13.5 0.5 C A:ALA111 4.7 13.1 1.0 CA A:GLY112 4.9 13.9 1.0 O A:HOH520 4.9 19.8 1.0 O A:HOH597 5.0 32.7 1.0

Magnesium binding site 4 out of 4 in the Binary Structure of 14-3-3S and Pkr Phosphopeptide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Binary Structure of 14-3-3S and Pkr Phosphopeptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:21.6 occ:1.00 OE1 A:GLU75 2.5 31.5 1.0 CD A:GLU75 3.7 25.8 1.0 CG A:GLU75 4.6 35.1 1.0 OE2 A:GLU75 4.6 38.1 1.0 CB A:GLU75 4.6 37.6 1.0 O A:GLY73 4.8 49.8 1.0 CA A:GLU75 5.0 37.4 1.0

B.A.Somsen, R.J.C.Schellekens, C.J.A.Verhoef, M.R.Arkin, C.Ottmann, P.J.Cossar, L.Brunsveld. Reversible Dual-Covalent Molecular Locking of the 14-3-3/Err Gamma Protein-Protein Interaction As A Molecular Glue Drug Discovery Approach. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 36926879
DOI: 10.1021/JACS.2C12781