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

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8, PDB code: 8bjg 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)	45.53 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.438, 112.205, 62.531, 90, 90, 90
R / Rfree (%)	16.5 / 17.5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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

Magnesium binding site 1 out of 4 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:18.4 occ:1.00 O A:GLU161 2.3 16.6 1.0 O A:HOH636 2.6 23.8 1.0 O A:HOH628 2.6 30.8 1.0 C A:GLU161 3.5 13.3 1.0 CA A:MET162 4.3 11.3 0.5 N A:MET162 4.3 10.8 0.5 N A:MET162 4.3 10.8 0.5 CA A:MET162 4.4 11.3 0.5 CA A:GLU161 4.4 11.2 1.0 CB A:GLU161 4.8 14.0 1.0 CD A:PRO163 4.8 13.2 1.0 CG A:MET162 4.8 14.8 0.5 OE1 A:GLU161 4.9 26.4 1.0 O A:HOH691 4.9 31.5 1.0

Magnesium binding site 2 out of 4 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:21.9 occ:1.00 O A:HOH646 2.4 27.4 1.0 OE1 A:GLU80 2.4 13.6 1.0 O A:LYS77 2.4 27.1 1.0 O A:HOH615 2.5 30.4 1.0 OE2 A:GLU80 2.7 18.1 1.0 O A:HOH430 2.8 23.1 1.0 CD A:GLU80 2.8 13.7 1.0 C A:LYS77 3.5 24.6 1.0 CA A:GLY78 4.1 15.6 1.0 CG A:GLU80 4.1 12.3 1.0 N A:GLY78 4.2 21.3 1.0 CA A:LYS77 4.6 27.1 1.0 CB A:GLU80 4.8 11.5 1.0 C A:GLY78 4.8 13.3 1.0 CD A:PRO79 5.0 12.3 1.0 CB A:LYS77 5.0 25.9 1.0

Magnesium binding site 3 out of 4 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8


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 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:19.9 occ:0.50 O A:HOH626 2.3 29.2 1.0 OE1 A:GLU2 2.4 12.7 1.0 O A:HOH419 2.5 13.5 1.0 O A:HOH655 2.7 34.4 1.0 CD A:GLU2 3.4 12.8 1.0 OE2 A:GLU2 3.8 11.5 1.0 O A:HOH590 4.3 14.2 1.0 O A:HOH461 4.5 14.7 1.0 O A:HOH403 4.6 32.7 1.0 CG A:GLU2 4.7 9.7 1.0 CA A:GLU2 4.9 7.7 1.0 N A:ARG3 5.0 9.0 1.0

Magnesium binding site 4 out of 4 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg305 b:19.9 occ:1.00 O A:HOH617 2.3 18.8 1.0 O A:GLU110 2.3 12.8 0.6 O A:GLU110 2.3 12.8 0.4 O A:HOH575 2.3 21.7 1.0 OE2 A:GLU35 2.4 16.2 1.0 OE1 A:GLU35 2.6 20.2 1.0 CD A:GLU35 2.8 19.4 1.0 C A:GLU110 3.5 11.8 0.6 C A:GLU110 3.5 11.8 0.4 N A:GLY112 4.1 12.0 1.0 O A:HOH662 4.2 29.3 1.0 CG A:GLU35 4.3 13.7 1.0 CA A:GLU110 4.4 11.7 0.6 CA A:GLU110 4.4 11.8 0.4 N A:ALA111 4.5 11.1 1.0 CB A:GLU110 4.5 13.1 0.6 CB A:GLU110 4.6 12.9 0.4 CA A:ALA111 4.6 11.7 1.0 O A:HOH508 4.6 20.8 1.0 OE1 A:GLU110 4.6 24.9 0.6 C A:ALA111 4.8 12.6 1.0 CA A:GLY112 4.8 13.6 1.0 O A:HOH526 4.9 21.6 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