Magnesium in PDB 8aqc: Small Molecular Stabilizer For Eralpha and 14-3-3 (1080294)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080294), PDB code: 8aqc 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)	45.42 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.876, 112.352, 62.344, 90, 90, 90
R / Rfree (%)	14.6 / 17.2

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080294) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080294) (pdb code 8aqc). 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 Molecular Stabilizer For Eralpha and 14-3-3 (1080294), PDB code: 8aqc:

Magnesium binding site 1 out of 1 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080294)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080294) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:41.3 occ:1.00 O A:HOH616 3.2 38.6 1.0 O A:HOH448 3.2 16.2 1.0 O A:HOH608 4.4 32.3 1.0 O A:HOH545 4.4 31.9 1.0 O A:HOH604 4.4 29.9 1.0 OE2 A:GLU189 4.8 18.7 1.0 NZ A:LYS159 4.8 34.9 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