Magnesium in PDB 8a62: Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3

The structure of Small Molecule Stabilizer (Compound 2) For FOXO1 and 14-3-3, PDB code: 8a62 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)	45.41 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.597, 111.503, 62.707, 90, 90, 90
R / Rfree (%)	15.7 / 18.2

The structure of Small Molecule Stabilizer (Compound 2) 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 2) For FOXO1 and 14-3-3 (pdb code 8a62). 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 2) For FOXO1 and 14-3-3, PDB code: 8a62:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 2) 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 2) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:27.6 occ:1.00 O A:HOH429 3.0 14.0 1.0 O A:HOH698 3.1 28.0 1.0 O A:HOH575 3.3 35.4 1.0 O A:HOH699 4.1 27.9 1.0 HZ1 A:LYS159 4.2 46.8 1.0 O A:HOH498 4.3 18.5 1.0 HZ3 A:LYS159 4.5 46.8 1.0 O A:HOH637 4.5 20.4 1.0 OE2 A:GLU189 4.6 13.1 1.0 NZ A:LYS159 4.7 39.0 1.0 HZ2 A:LYS159 4.7 46.8 1.0 O A:HOH578 4.8 30.9 1.0 HD11 A:LEU193 5.0 11.0 1.0

Magnesium binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 2) 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 2) For FOXO1 and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:23.4 occ:1.00 O A:HOH407 2.0 32.4 1.0 O A:HOH430 2.1 24.4 1.0 O A:HOH659 2.1 28.8 1.0 OE2 A:GLU89 2.4 15.8 1.0 CD A:GLU89 3.4 9.4 1.0 HG2 A:GLU86 3.7 15.1 1.0 HG2 A:GLU89 3.8 10.9 1.0 HH12 A:ARG85 3.9 17.4 1.0 O A:HOH564 4.0 28.3 1.0 HE22 A:GLN93 4.1 15.5 1.0 CG A:GLU89 4.2 9.1 1.0 HB3 A:GLU89 4.2 13.1 1.0 HH11 A:ARG85 4.3 17.4 1.0 OE1 A:GLU89 4.3 11.2 1.0 O A:HOH576 4.4 24.6 1.0 HA A:GLU86 4.4 11.4 1.0 NH1 A:ARG85 4.4 14.5 1.0 OE1 A:GLN93 4.5 12.2 1.0 HG1 A:THR90 4.5 19.4 1.0 O A:HOH645 4.6 31.7 1.0 CG A:GLU86 4.6 12.6 1.0 HB3 A:GLU86 4.7 14.8 1.0 NE2 A:GLN93 4.7 12.9 1.0 CB A:GLU89 4.8 10.9 1.0 OG1 A:THR90 4.9 16.1 1.0 CD A:GLN93 5.0 11.8 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