Magnesium in PDB 8a6f: Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3

All present enzymatic activity of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3:
2.7.11.1;

The structure of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3, PDB code: 8a6f 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)	45.77 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.944, 112.909, 62.794, 90, 90, 90
R / Rfree (%)	16.2 / 18.1

The structure of Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Magnesium atom in the Small Molecule Stabilizer (Compound 8) For C-Raf and 14-3-3 (pdb code 8a6f). 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 8) For C-Raf and 14-3-3, PDB code: 8a6f:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Small Molecule Stabilizer (Compound 8) For C-Raf 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 8) For C-Raf and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:24.4 occ:1.00 O A:HOH406 2.0 29.8 1.0 O A:HOH455 2.1 31.6 1.0 O A:HOH577 2.2 45.3 1.0 O A:HOH634 2.2 35.8 1.0 OE2 A:GLU89 2.5 22.1 1.0 HG2 A:GLU86 3.5 24.9 1.0 CD A:GLU89 3.5 15.6 1.0 HH12 A:ARG85 3.7 24.3 1.0 HG2 A:GLU89 3.8 17.5 1.0 HH11 A:ARG85 4.1 24.3 1.0 CG A:GLU89 4.2 14.6 1.0 O A:HOH521 4.2 31.4 1.0 HE22 A:GLN93 4.2 23.0 1.0 HB3 A:GLU89 4.3 16.9 1.0 NH1 A:ARG85 4.3 20.2 1.0 OE1 A:GLU89 4.3 16.6 1.0 O A:HOH596 4.4 35.6 1.0 HA A:GLU86 4.4 17.9 1.0 CG A:GLU86 4.4 20.8 1.0 HG1 A:THR90 4.5 24.6 1.0 OE1 A:GLN93 4.6 17.9 1.0 O A:HOH625 4.6 36.7 1.0 HG3 A:GLU86 4.8 24.9 1.0 O A:HOH409 4.8 32.2 1.0 CB A:GLU89 4.8 14.1 1.0 NE2 A:GLN93 4.8 19.2 1.0 OG1 A:THR90 4.9 20.5 1.0 HB3 A:GLU86 4.9 20.4 1.0 HG3 A:GLU89 5.0 17.5 1.0

Magnesium binding site 2 out of 2 in the Small Molecule Stabilizer (Compound 8) For C-Raf 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 8) For C-Raf and 14-3-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:28.2 occ:1.00 OE1 A:GLU75 2.6 41.0 1.0 CD A:GLU75 3.9 38.0 1.0 HB2 A:GLU75 4.1 56.5 1.0 HG2 A:GLU75 4.6 50.9 1.0 CG A:GLU75 4.7 42.4 1.0 OE2 A:GLU75 4.7 47.8 1.0 CB A:GLU75 4.8 47.1 1.0 HA A:GLU75 4.8 63.8 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