Magnesium in PDB 8bjn: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 6

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 6, PDB code: 8bjn 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)	45.56 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.509, 112.272, 62.568, 90, 90, 90
R / Rfree (%)	16.7 / 17.6

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 6 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 6 (pdb code 8bjn). 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 6, PDB code: 8bjn:
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 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:19.3 occ:1.00 O A:HOH580 2.2 33.5 1.0 O A:GLU161 2.3 16.2 1.0 O A:HOH601 2.5 30.7 1.0 O A:HOH499 2.6 23.4 1.0 C A:GLU161 3.5 12.3 1.0 CA A:MET162 4.3 11.0 0.5 N A:MET162 4.3 10.4 0.5 N A:MET162 4.3 10.4 0.5 CA A:GLU161 4.3 11.4 1.0 CA A:MET162 4.4 10.9 0.5 OE2 A:GLU115 4.5 33.0 1.0 CB A:GLU161 4.7 13.8 1.0 CG A:MET162 4.7 15.9 0.5 OE1 A:GLU161 4.9 28.7 1.0 CD A:PRO163 4.9 12.9 1.0

Magnesium binding site 2 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:14.8 occ:0.50 O A:HOH595 2.2 29.2 1.0 OE1 A:GLU2 2.4 12.9 1.0 O A:HOH417 2.5 14.5 1.0 O A:HOH619 2.5 27.8 1.0 CD A:GLU2 3.4 11.9 1.0 OE2 A:GLU2 3.7 12.4 1.0 O A:HOH577 4.3 13.7 1.0 O A:HOH684 4.5 17.5 1.0 CG A:GLU2 4.7 10.4 1.0 CA A:GLU2 4.9 7.5 1.0 N A:ARG3 5.0 8.5 1.0

Magnesium binding site 3 out of 3 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 6


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 6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:14.8 occ:1.00 O A:GLU110 2.3 12.6 0.6 O A:GLU110 2.3 12.6 0.5 O A:HOH604 2.3 19.1 1.0 O A:HOH581 2.3 19.7 1.0 OE2 A:GLU35 2.4 15.0 1.0 OE1 A:GLU35 2.6 19.5 1.0 CD A:GLU35 2.8 18.6 1.0 C A:GLU110 3.5 11.0 0.6 C A:GLU110 3.5 11.0 0.5 N A:GLY112 4.1 12.3 1.0 O A:HOH640 4.2 24.9 1.0 CG A:GLU35 4.3 13.0 1.0 CA A:GLU110 4.4 11.5 0.6 CA A:GLU110 4.4 11.5 0.5 N A:ALA111 4.4 10.5 1.0 CB A:GLU110 4.5 12.6 0.6 CA A:ALA111 4.5 11.6 1.0 CB A:GLU110 4.5 12.6 0.5 O A:HOH465 4.6 19.1 1.0 OE1 A:GLU110 4.6 24.0 0.6 C A:ALA111 4.8 12.1 1.0 CA A:GLY112 4.9 13.1 1.0 O A:HOH518 4.9 20.4 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