Magnesium in PDB 8aqe: Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295), PDB code: 8aqe 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)	34.09 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.941, 112.391, 62.426, 90, 90, 90
R / Rfree (%)	19.8 / 24

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295) 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 (1080295) (pdb code 8aqe). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295), PDB code: 8aqe:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295)


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 (1080295) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:30.1 occ:1.00 O A:HOH472 3.6 13.5 1.0 O A:HOH478 3.7 19.0 1.0 O A:HOH553 4.1 18.9 1.0 NZ A:LYS159 4.4 35.5 1.0 OE2 A:GLU189 4.9 13.8 1.0

Magnesium binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080295) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:23.6 occ:1.00 O A:HOH474 2.1 22.0 1.0 O A:HOH622 2.3 37.5 1.0 OE2 A:GLU89 2.4 11.7 1.0 O A:HOH543 2.6 43.5 1.0 CD A:GLU89 3.4 8.0 1.0 O A:HOH497 4.0 26.7 1.0 CG A:GLU89 4.2 9.7 1.0 OE1 A:GLU89 4.3 10.5 1.0 NH1 A:ARG85 4.5 15.7 1.0 OE1 A:GLN93 4.5 12.7 1.0 O A:HOH448 4.6 27.9 1.0 CG A:GLU86 4.6 13.2 1.0 NE2 A:GLN93 4.7 15.6 1.0 CB A:GLU89 4.7 8.6 1.0 OG1 A:THR90 4.9 12.9 1.0 CD A:GLN93 5.0 13.4 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