Magnesium in PDB 8at9: Small Molecule Stabilizer For Eralpha and 14-3-3 (1080269)

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080269), PDB code: 8at9 was solved by E.J.Visser, E.M.F.Vandenboorn, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.44 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.886, 112.364, 62.404, 90, 90, 90
R / Rfree (%)	14.8 / 17.8

The binding sites of Magnesium atom in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080269) (pdb code 8at9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080269), PDB code: 8at9:

Magnesium binding site 1 out of 1 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080269)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080269) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:51.3 occ:1.00 O A:HOH593 3.4 46.1 1.0 O A:HOH435 3.5 19.5 1.0 O A:HOH552 4.3 33.2 1.0 NZ A:LYS159 4.3 49.6 1.0 O A:HOH613 4.5 37.6 1.0 O A:HOH536 4.6 42.3 1.0 OE2 A:GLU189 5.0 24.9 1.0

M.Konstantinidou, E.J.Visser, E.Vandenboorn, S.Chen, P.Jaishankar, M.Overmans, S.Dutta, R.J.Neitz, A.R.Renslo, C.Ottmann, L.Brunsveld, M.R.Arkin. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 Sigma /Er Alpha Protein-Protein Interaction From Nonselective Fragments. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37676236
DOI: 10.1021/JACS.3C05161