Magnesium in PDB 8arr: Small Molecular Stabilizer For Eralpha and 14-3-3 (1076394)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1076394), PDB code: 8arr 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)	41.67 / 1.35
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.577, 111.964, 62.269, 90, 90, 90
R / Rfree (%)	17.9 / 19.9

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1076394) 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 (1076394) (pdb code 8arr). 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 (1076394), PDB code: 8arr:
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 (1076394)


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 (1076394) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:34.1 occ:1.00 O A:HOH620 2.9 32.9 1.0 O A:HOH423 3.4 16.6 1.0 O A:HOH443 4.2 21.5 1.0 O A:HOH458 4.3 27.9 1.0 NZ A:LYS159 4.4 41.8 1.0 O A:HOH550 4.4 31.5 1.0 O A:HOH638 4.4 30.9 1.0 OE2 A:GLU189 4.8 16.7 1.0 O A:HOH573 5.0 29.4 1.0

Magnesium binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076394)


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 (1076394) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:24.1 occ:1.00 OE2 A:GLU89 2.4 18.4 1.0 CD A:GLU89 3.5 14.0 1.0 O A:HOH462 4.1 33.6 1.0 CG A:GLU89 4.2 13.7 1.0 OE1 A:GLU89 4.3 13.5 1.0 O A:HOH437 4.4 32.0 1.0 NH1 A:ARG85 4.4 16.9 1.0 OE1 A:GLN93 4.5 15.6 1.0 CG A:GLU86 4.6 17.7 1.0 NE2 A:GLN93 4.7 15.4 1.0 CB A:GLU89 4.8 12.7 1.0 OG1 A:THR90 4.9 18.9 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