Magnesium in PDB 8ats: Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)

All present enzymatic activity of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306):
2.7.11.1;

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306), PDB code: 8ats was solved by E.J.Visser, M.J.A.M.Overmans, 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)	45.46 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.627, 112.368, 62.575, 90, 90, 90
R / Rfree (%)	14.7 / 17.1

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) (pdb code 8ats). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306), PDB code: 8ats:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)


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 C-Raf (PS259) and 14-3-3 (1075306) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:25.2 occ:1.00 O A:HOH428 2.2 32.0 1.0 O A:HOH542 2.3 47.8 1.0 OE2 A:GLU89 2.4 23.4 1.0 CD A:GLU89 3.5 19.1 1.0 O A:HOH470 4.0 37.2 1.0 CG A:GLU89 4.2 17.4 1.0 OE1 A:GLU89 4.4 19.7 1.0 NH1 A:ARG85 4.4 24.2 1.0 OE1 A:GLN93 4.5 19.8 1.0 NE2 A:GLN93 4.7 20.6 1.0 CB A:GLU89 4.7 16.0 1.0 CG A:GLU86 4.8 24.3 1.0 OG1 A:THR90 4.8 23.7 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)


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 C-Raf (PS259) and 14-3-3 (1075306) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:50.6 occ:1.00 OE1 A:GLU75 3.0 78.0 1.0 O A:SER74 3.4 87.8 1.0 CD A:GLU75 4.2 84.1 1.0 C A:SER74 4.6 98.2 1.0 OE2 A:GLU75 4.9 81.5 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075306) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:16.0 occ:0.50 O A:HOH518 2.2 45.9 1.0 OE1 A:GLU2 2.4 20.6 1.0 O A:HOH429 2.5 21.1 1.0 CD A:GLU2 3.4 19.0 1.0 OE2 A:GLU2 3.8 20.6 1.0 O A:HOH514 4.3 19.5 1.0 O A:HOH568 4.5 21.6 1.0 CG A:GLU2 4.7 16.9 1.0 CA A:GLU2 4.9 14.3 1.0 N A:ARG3 5.0 14.1 1.0 CB A:GLU2 5.0 15.3 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