Magnesium in PDB 8aus: Small Molecular Stabilizer For Eralpha and 14-3-3 (1080297)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080297), PDB code: 8aus was solved by E.J.Visser, 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)	45.48 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.879, 112.428, 62.485, 90, 90, 90
R / Rfree (%)	19.4 / 21.6

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080297) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080297) (pdb code 8aus). 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 Eralpha and 14-3-3 (1080297), PDB code: 8aus:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080297)


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 Eralpha and 14-3-3 (1080297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:30.7 occ:1.00 O A:HOH652 3.0 28.6 1.0 O A:HOH427 3.4 13.9 1.0 O A:HOH420 4.2 19.7 1.0 O A:HOH579 4.3 22.9 1.0 O A:HOH628 4.5 25.3 1.0 NZ A:LYS159 4.8 26.6 1.0 OE2 A:GLU189 4.8 14.7 1.0

Magnesium binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080297)


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 Eralpha and 14-3-3 (1080297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:21.4 occ:1.00 O A:HOH440 2.0 24.4 1.0 O A:HOH602 2.0 37.2 1.0 O A:HOH619 2.3 37.8 1.0 OE2 A:GLU89 2.4 13.8 1.0 CD A:GLU89 3.5 10.4 1.0 O A:HOH445 4.1 34.5 1.0 CG A:GLU89 4.2 9.8 1.0 OE1 A:GLU89 4.3 11.5 1.0 NH1 A:ARG85 4.4 13.7 1.0 OE1 A:GLN93 4.5 13.1 1.0 CG A:GLU86 4.6 15.3 1.0 O A:HOH442 4.6 27.4 1.0 O A:HOH626 4.6 28.3 1.0 NE2 A:GLN93 4.7 13.1 1.0 CB A:GLU89 4.8 9.4 1.0 OG1 A:THR90 4.9 14.6 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