Magnesium in PDB 8bm5: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 7

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 7, PDB code: 8bm5 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)	45.59 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.636, 111.994, 62.619, 90, 90, 90
R / Rfree (%)	16.6 / 18.6

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 7 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 7 (pdb code 8bm5). 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 7, PDB code: 8bm5:
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 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:17.2 occ:1.00 O A:GLU161 2.3 16.4 1.0 O A:HOH574 2.4 30.2 1.0 O A:HOH497 2.6 23.5 1.0 C A:GLU161 3.5 13.3 1.0 CA A:MET162 4.3 12.7 0.4 N A:MET162 4.3 12.6 0.4 N A:MET162 4.3 12.6 0.6 CA A:MET162 4.4 12.7 0.6 CA A:GLU161 4.4 11.7 1.0 OE2 A:GLU115 4.6 35.3 1.0 CB A:GLU161 4.8 14.7 1.0 OE1 A:GLU161 4.8 30.3 1.0 CG A:MET162 4.8 14.3 0.4 CD A:PRO163 4.9 12.7 1.0

Magnesium binding site 2 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:8.8 occ:0.52 O A:HOH615 2.5 26.2 1.0 OE1 A:GLU2 2.6 13.8 1.0 O A:HOH418 2.7 13.8 1.0 O A:HOH625 2.8 29.2 1.0 CD A:GLU2 3.6 13.6 1.0 OE2 A:GLU2 3.9 12.3 1.0 O A:HOH583 4.5 14.1 1.0 CG A:GLU2 4.8 10.4 1.0 CA A:GLU2 4.9 8.4 1.0 N A:ARG3 5.0 9.4 1.0

Magnesium binding site 3 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:9.7 occ:1.00 O A:HOH549 2.4 21.2 1.0 OE2 A:GLU188 2.4 14.9 1.0 CD A:GLU188 3.5 14.2 1.0 CG A:GLU188 3.9 13.9 1.0 OE1 A:GLU188 4.5 15.6 1.0 O A:HOH678 4.8 26.4 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