Magnesium in PDB 8atr: Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297)

All present enzymatic activity of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297):
2.7.11.1;

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297), PDB code: 8atr 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)	42.23 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	83.106, 113.239, 63.29, 90, 90, 90
R / Rfree (%)	18.7 / 21.1

The structure of Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297) 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 (1075297) (pdb code 8atr). 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 C-Raf (PS259) and 14-3-3 (1075297), PDB code: 8atr:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297)


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 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:19.6 occ:1.00 O A:HOH409 2.0 28.9 1.0 O A:HOH435 2.1 30.0 1.0 O A:HOH604 2.1 29.9 1.0 OE2 A:GLU89 2.4 16.5 1.0 CD A:GLU89 3.4 14.1 1.0 CG A:GLU89 4.1 12.6 1.0 O A:HOH489 4.2 23.4 1.0 OE1 A:GLU89 4.3 13.2 1.0 NH1 A:ARG85 4.3 14.0 1.0 OE1 A:GLN93 4.6 13.6 1.0 CG A:GLU86 4.6 18.0 1.0 CB A:GLU89 4.8 12.2 1.0 NE2 A:GLN93 4.8 14.6 1.0 O A:HOH406 4.9 30.4 1.0 OG1 A:THR90 5.0 14.0 1.0

Magnesium binding site 2 out of 2 in the Small Molecular Stabilizer For C-Raf (PS259) and 14-3-3 (1075297)


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 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:29.0 occ:1.00 OE1 A:GLU75 2.6 49.0 1.0 CD A:GLU75 3.8 54.7 1.0 OE2 A:GLU75 4.6 58.3 1.0 CG A:GLU75 4.7 65.3 1.0 CB A:GLU75 4.7 70.4 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