Magnesium in PDB 8arg: Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405), PDB code: 8arg 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)	45.52 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.012, 112.385, 62.55, 90, 90, 90
R / Rfree (%)	12.9 / 16.3

The binding sites of Magnesium atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405) (pdb code 8arg). 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 Molecular Stabilizer For Eralpha and 14-3-3 (1076405), PDB code: 8arg:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405)


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 (1076405) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:37.2 occ:1.00 O A:HOH634 3.2 34.5 1.0 O A:HOH428 3.6 14.0 1.0 O A:HOH409 4.2 27.5 1.0 O A:HOH601 4.3 29.2 1.0 O A:HOH611 4.6 33.1 1.0 NZ A:LYS159 4.9 36.2 1.0 OE2 A:GLU189 4.9 16.1 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405)


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 (1076405) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:11.8 occ:0.50 OE1 A:GLU2 2.4 16.6 1.0 O A:HOH422 2.5 17.6 1.0 CD A:GLU2 3.4 14.8 1.0 OE2 A:GLU2 3.8 15.8 1.0 O A:HOH573 4.3 14.4 1.0 O A:HOH678 4.4 16.9 1.0 CG A:GLU2 4.7 13.4 1.0 CA A:GLU2 4.9 10.9 1.0 N A:ARG3 5.0 10.7 1.0 CB A:GLU2 5.0 12.1 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1076405) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:25.5 occ:1.00 O A:HOH441 2.0 30.5 1.0 O A:HOH571 2.0 51.6 1.0 O A:HOH619 2.3 37.0 1.0 OE2 A:GLU89 2.4 17.7 1.0 CD A:GLU89 3.4 12.9 1.0 O A:HOH520 3.9 34.2 1.0 CG A:GLU89 4.2 12.2 1.0 OE1 A:GLU89 4.3 13.9 1.0 NH1 A:ARG85 4.4 16.7 1.0 O A:HOH436 4.5 34.3 1.0 OE1 A:GLN93 4.5 14.3 1.0 O A:HOH606 4.6 38.6 1.0 NE2 A:GLN93 4.7 15.4 1.0 CG A:GLU86 4.7 16.3 1.0 CB A:GLU89 4.8 12.2 1.0 OG1 A:THR90 4.9 17.4 1.0 CD A:GLN93 5.0 13.0 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