Magnesium in PDB 8b2i: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 4

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 4, PDB code: 8b2i 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)	45.57 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.563, 111.968, 62.616, 90, 90, 90
R / Rfree (%)	16.4 / 17.8

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 4 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 4 (pdb code 8b2i). 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 4, PDB code: 8b2i:
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 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:18.4 occ:1.00 O A:GLU161 2.3 15.4 1.0 O A:HOH537 2.5 22.4 1.0 O A:HOH624 2.6 30.1 1.0 C A:GLU161 3.5 11.8 1.0 CA A:MET162 4.3 10.9 0.4 N A:MET162 4.3 10.3 0.4 N A:MET162 4.4 10.2 0.6 CA A:GLU161 4.4 10.6 1.0 CA A:MET162 4.4 10.8 0.6 OE2 A:GLU115 4.6 35.1 1.0 CB A:GLU161 4.7 12.9 1.0 OE1 A:GLU161 4.7 30.9 1.0 CG A:MET162 4.8 13.2 0.4 CD A:PRO163 4.9 12.8 1.0

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


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:7.9 occ:0.56 O A:HOH614 2.5 26.4 1.0 OE1 A:GLU2 2.6 13.4 1.0 O A:HOH417 2.7 12.5 1.0 CD A:GLU2 3.6 13.2 1.0 OE2 A:GLU2 4.0 12.7 1.0 O A:HOH593 4.5 13.8 1.0 O A:HOH698 4.6 14.9 1.0 CG A:GLU2 4.8 9.9 1.0 CA A:GLU2 4.9 7.6 1.0

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


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:8.4 occ:1.00 OE2 A:GLU188 2.4 14.1 1.0 O A:HOH557 2.4 20.0 1.0 CD A:GLU188 3.5 13.2 1.0 CG A:GLU188 4.0 13.3 1.0 OE1 A:GLU188 4.5 14.5 1.0 O A:HOH684 4.7 26.0 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