Magnesium in PDB 8b5p: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10, PDB code: 8b5p 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)	45.51 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.47, 111.844, 62.521, 90, 90, 90
R / Rfree (%)	17 / 18.5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10 (pdb code 8b5p). 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 Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10, PDB code: 8b5p:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:19.0 occ:1.00 O A:GLU161 2.3 16.6 1.0 O A:HOH598 2.5 31.9 1.0 O A:HOH476 2.5 23.8 1.0 C A:GLU161 3.5 11.8 1.0 N A:MET162 4.3 10.4 1.0 CA A:MET162 4.3 11.3 1.0 CA A:GLU161 4.4 10.1 1.0 OE2 A:GLU115 4.5 33.4 1.0 CB A:GLU161 4.7 13.9 1.0 CG A:MET162 4.9 16.5 1.0 OE1 A:GLU161 4.9 27.8 1.0 CD A:PRO163 4.9 12.5 1.0

Magnesium binding site 2 out of 2 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:19.9 occ:1.00 O A:GLU110 2.3 12.6 1.0 O A:HOH616 2.3 18.9 1.0 O A:HOH617 2.3 21.7 1.0 OE2 A:GLU35 2.4 16.1 1.0 OE1 A:GLU35 2.6 19.8 1.0 CD A:GLU35 2.8 18.8 1.0 C A:GLU110 3.5 11.3 1.0 N A:GLY112 4.0 13.5 1.0 O A:HOH657 4.2 33.4 1.0 CG A:GLU35 4.3 12.9 1.0 CA A:GLU110 4.4 10.6 1.0 N A:ALA111 4.5 10.2 1.0 CA A:ALA111 4.5 12.9 1.0 O A:HOH454 4.6 31.7 1.0 CB A:GLU110 4.6 12.9 1.0 O A:HOH487 4.6 22.6 1.0 C A:ALA111 4.7 13.1 1.0 CA A:GLY112 4.8 14.9 1.0 O A:HOH540 4.9 21.5 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