Magnesium in PDB 8awg: Small Molecule Stabilizer For Eralpha and 14-3-3 (1074202)

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1074202), PDB code: 8awg was solved by M.Konstantinidou, E.J.Visser, E.M.F.Vandenboorn, C.Sheng, P.Jaishankar, M.J.A.M.Overmans, S.Dutta, J.Neitz, A.Renslo, C.Ottmann, L.Brunsveld, M.Arkin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.38 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.381, 112.628, 62.73, 90, 90, 90
R / Rfree (%)	16.3 / 18.5

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1074202) 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 (1074202) (pdb code 8awg). 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 (1074202), PDB code: 8awg:
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 (1074202)


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 (1074202) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:27.4 occ:1.00 O A:HOH667 3.1 22.1 1.0 O A:HOH432 3.6 8.6 1.0 O A:HOH409 4.3 17.8 1.0 O A:HOH633 4.3 18.9 1.0 O A:HOH638 4.6 17.4 1.0 OE2 A:GLU189 5.0 7.5 1.0

Magnesium binding site 2 out of 3 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1074202)


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 (1074202) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:4.3 occ:0.50 O A:HOH594 2.0 28.2 1.0 OE1 A:GLU2 2.5 8.8 1.0 O A:HOH480 2.5 8.8 1.0 CD A:GLU2 3.4 8.0 1.0 OE2 A:GLU2 3.8 8.8 1.0 O A:HOH605 4.3 7.3 1.0 O A:HOH708 4.5 9.2 1.0 CG A:GLU2 4.7 6.9 1.0 CA A:GLU2 4.9 5.7 1.0

Magnesium binding site 3 out of 3 in the Small Molecule Stabilizer For Eralpha and 14-3-3 (1074202)


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 (1074202) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:16.8 occ:1.00 O A:HOH413 1.9 30.4 1.0 O A:HOH456 2.1 19.3 1.0 O A:HOH583 2.2 29.8 1.0 O A:HOH648 2.3 29.3 1.0 OE2 A:GLU89 2.3 9.0 1.0 CD A:GLU89 3.4 7.2 1.0 O A:HOH563 4.0 21.4 1.0 CG A:GLU89 4.1 7.4 1.0 OE1 A:GLU89 4.3 8.1 1.0 NH1 A:ARG85 4.3 9.5 1.0 O A:HOH515 4.4 27.2 1.0 OE1 A:GLN93 4.5 8.8 1.0 O A:HOH645 4.5 27.8 1.0 NE2 A:GLN93 4.7 9.5 1.0 CG A:GLU86 4.7 13.2 1.0 CB A:GLU89 4.8 7.4 1.0 O A:HOH419 4.8 31.9 1.0 OG1 A:THR90 4.9 9.1 1.0 CD A:GLN93 5.0 8.9 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