Magnesium in PDB 8a65: Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3

The structure of Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3, PDB code: 8a65 was solved by D.N.Kenanova, E.J.Visser, J.Virta, E.Sijbesma, F.Centorrino, M.Zhong, H.Vickery, J.Neitz, L.Brunsveld, C.Ottmann, M.R.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.47 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.879, 112.144, 62.632, 90, 90, 90
R / Rfree (%)	16.7 / 19.3

The structure of Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3 (pdb code 8a65). 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 Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3, PDB code: 8a65:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3


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 (Compound 3) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:34.0 occ:1.00 O A:HOH662 3.0 36.5 1.0 O A:HOH418 3.0 17.1 1.0 O A:HOH685 4.2 32.4 1.0 O A:HOH438 4.3 22.4 1.0 O A:HOH579 4.5 24.6 1.0 NZ A:LYS159 4.5 34.2 1.0 OE2 A:GLU189 4.5 15.9 1.0 O A:HOH606 4.8 32.9 1.0

Magnesium binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Small Molecule Stabilizer (Compound 3) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:22.2 occ:1.00 O A:HOH439 2.1 25.9 1.0 OE2 A:GLU89 2.4 16.3 1.0 CD A:GLU89 3.5 12.3 1.0 O A:HOH481 4.1 30.2 1.0 CG A:GLU89 4.2 11.9 1.0 OE1 A:GLU89 4.4 13.0 1.0 NH1 A:ARG85 4.4 17.0 1.0 O A:HOH504 4.4 28.0 1.0 OE1 A:GLN93 4.5 14.5 1.0 O A:HOH618 4.6 36.4 1.0 CG A:GLU86 4.7 17.0 1.0 NE2 A:GLN93 4.7 14.6 1.0 CB A:GLU89 4.8 11.9 1.0 OG1 A:THR90 4.9 16.0 1.0

D.N.Kenanova, E.J.Visser, J.M.Virta, E.Sijbesma, F.Centorrino, H.R.Vickery, M.Zhong, R.J.Neitz, L.Brunsveld, C.Ottmann, M.R.Arkin. A Systematic Approach to the Discovery of Protein–Protein Interaction Stabilizers Acs Cent.Sci. 2023.
ISSN: ESSN 2374-7951
DOI: 10.1021/ACSCENTSCI.2C01449