Magnesium in PDB 8axu: Small Molecule Stabilizer For Eralpha and 14-3-3 (1075297)

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1075297), PDB code: 8axu 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)	45.55 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.318, 112.315, 62.654, 90, 90, 90
R / Rfree (%)	13.8 / 17

The structure of Small Molecule Stabilizer For Eralpha and 14-3-3 (1075297) 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 (1075297) (pdb code 8axu). 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 (1075297), PDB code: 8axu:
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 (1075297)


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 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:36.5 occ:1.00 O A:HOH441 3.4 13.0 1.0 O A:HOH497 4.3 34.6 1.0 O A:HOH404 4.4 29.3 1.0 NZ A:LYS159 4.6 42.1 1.0 OE2 A:GLU189 4.8 14.8 1.0

Magnesium binding site 2 out of 3 in the Small Molecule Stabilizer For Eralpha 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 Molecule Stabilizer For Eralpha and 14-3-3 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:9.0 occ:0.50 OE1 A:GLU2 2.4 14.7 1.0 O A:HOH423 2.5 14.7 1.0 CD A:GLU2 3.4 12.9 1.0 OE2 A:GLU2 3.8 14.5 1.0 O A:HOH557 4.3 13.6 1.0 O A:HOH646 4.5 14.2 1.0 CG A:GLU2 4.7 11.6 1.0 CA A:GLU2 4.9 9.5 1.0 N A:ARG3 5.0 9.1 1.0

Magnesium binding site 3 out of 3 in the Small Molecule Stabilizer For Eralpha 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 3 of Small Molecule Stabilizer For Eralpha and 14-3-3 (1075297) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:24.6 occ:1.00 O A:HOH428 2.0 30.4 1.0 O A:HOH565 2.1 48.9 1.0 O A:HOH609 2.3 34.2 1.0 OE2 A:GLU89 2.3 16.5 1.0 O A:HOH587 2.5 41.7 1.0 CD A:GLU89 3.4 11.7 1.0 O A:HOH471 4.0 29.7 1.0 CG A:GLU89 4.1 10.8 1.0 OE1 A:GLU89 4.3 13.1 1.0 NH1 A:ARG85 4.4 17.2 1.0 O A:HOH503 4.5 33.7 1.0 OE1 A:GLN93 4.5 14.7 1.0 CG A:GLU86 4.7 16.9 1.0 NE2 A:GLN93 4.7 14.3 1.0 CB A:GLU89 4.7 10.9 1.0 OG1 A:THR90 4.9 15.7 1.0 CD A:GLN93 5.0 12.9 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