Magnesium in PDB 8b4q: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5, PDB code: 8b4q 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)	45.55 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.62, 112.243, 62.499, 90, 90, 90
R / Rfree (%)	16.6 / 17.5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Fluorine	(F)	1 atom

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 (pdb code 8b4q). 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 Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5, PDB code: 8b4q:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:17.8 occ:1.00 O A:GLU161 2.3 16.2 1.0 O A:HOH531 2.5 22.0 1.0 O A:HOH623 2.6 28.2 1.0 C A:GLU161 3.5 12.1 1.0 CA A:MET162 4.3 10.1 0.4 N A:MET162 4.3 10.3 0.4 N A:MET162 4.4 10.3 0.6 CA A:GLU161 4.4 10.6 1.0 CA A:MET162 4.4 10.1 0.6 OE2 A:GLU115 4.5 36.4 1.0 CB A:GLU161 4.7 13.2 1.0 OE1 A:GLU161 4.8 31.1 1.0 CG A:MET162 4.9 12.7 0.4 CD A:PRO163 4.9 12.4 1.0

Magnesium binding site 2 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:7.8 occ:0.56 O A:HOH619 2.6 29.7 1.0 OE1 A:GLU2 2.6 12.7 1.0 O A:HOH422 2.7 12.9 1.0 O A:HOH647 2.9 39.3 1.0 CD A:GLU2 3.6 12.1 1.0 OE2 A:GLU2 4.0 11.8 1.0 O A:HOH599 4.5 13.4 1.0 O A:HOH701 4.6 14.1 1.0 CG A:GLU2 4.9 9.9 1.0 CA A:GLU2 4.9 7.3 1.0

Magnesium binding site 3 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:14.9 occ:1.00 O A:GLU110 2.3 12.5 1.0 O A:HOH622 2.3 17.5 1.0 O A:HOH620 2.3 19.3 1.0 OE2 A:GLU35 2.4 14.3 1.0 OE1 A:GLU35 2.6 18.3 1.0 CD A:GLU35 2.8 18.4 1.0 C A:GLU110 3.5 11.0 1.0 N A:GLY112 4.1 11.8 1.0 O A:HOH653 4.2 25.7 1.0 CG A:GLU35 4.3 12.8 1.0 CA A:GLU110 4.4 10.9 1.0 N A:ALA111 4.4 9.6 1.0 CA A:ALA111 4.5 11.6 1.0 O A:HOH431 4.5 29.6 1.0 CB A:GLU110 4.6 12.6 1.0 O A:HOH451 4.6 19.8 1.0 C A:ALA111 4.7 12.8 1.0 O A:HOH510 4.9 19.1 1.0 CA A:GLY112 4.9 12.7 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