Magnesium in PDB 8auy: Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298)

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298), PDB code: 8auy 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)	66.23 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.971, 112.406, 62.344, 90, 90, 90
R / Rfree (%)	19.7 / 22.7

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298) (pdb code 8auy). 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 Molecule Stabilizer For Eralpha and 14-3-3 (1080298), PDB code: 8auy:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298)


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 For Eralpha and 14-3-3 (1080298) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:33.6 occ:1.00 O A:HOH676 2.9 32.7 1.0 O A:HOH423 3.1 14.1 1.0 O A:HOH679 4.0 28.1 1.0 O A:HOH597 4.2 29.8 1.0 O A:HOH503 4.3 22.8 1.0 NZ A:LYS159 4.3 44.5 1.0 OE2 A:GLU189 4.6 13.4 1.0 O A:HOH421 4.7 17.7 1.0 O A:HOH625 4.9 27.5 1.0

Magnesium binding site 2 out of 3 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298)


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 For Eralpha and 14-3-3 (1080298) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:8.7 occ:0.50 O A:HOH440 2.5 13.0 1.0 OE1 A:GLU2 2.5 13.9 1.0 CD A:GLU2 3.4 12.8 1.0 OE2 A:GLU2 3.8 11.6 1.0 O A:HOH586 4.3 14.9 1.0 O A:HOH700 4.5 15.2 1.0 CG A:GLU2 4.7 10.7 1.0 CA A:GLU2 4.9 8.8 1.0 N A:ARG3 5.0 8.6 1.0 O A:HOH520 5.0 21.4 1.0

Magnesium binding site 3 out of 3 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Small Molecule Stabilizer For Eralpha and 14-3-3 (1080298) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:26.4 occ:1.00 O A:HOH635 2.0 42.6 1.0 O A:HOH461 2.1 26.1 1.0 OE2 A:GLU89 2.4 14.4 1.0 CD A:GLU89 3.5 11.4 1.0 O A:HOH457 4.1 25.6 1.0 CG A:GLU89 4.2 11.4 1.0 OE1 A:GLU89 4.4 11.2 1.0 NH1 A:ARG85 4.5 15.0 1.0 NE2 A:GLN93 4.5 10.2 1.0 CG A:GLU86 4.6 14.1 1.0 OE1 A:GLN93 4.7 15.0 1.0 CB A:GLU89 4.8 11.5 1.0 OG1 A:THR90 4.9 15.1 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