Magnesium in PDB 8aro: Small Molecular Stabilizer For Eralpha and 14-3-3 (1080291)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080291), PDB code: 8aro 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)	45.45 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.971, 112.223, 62.403, 90, 90, 90
R / Rfree (%)	17 / 20

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080291) 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 (1080291) (pdb code 8aro). 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 (1080291), PDB code: 8aro:
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 (1080291)


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 (1080291) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:30.6 occ:1.00 O A:HOH659 3.0 27.4 1.0 O A:HOH432 3.6 10.7 1.0 O A:HOH423 4.1 19.2 1.0 O A:HOH621 4.2 18.4 1.0 NZ A:LYS159 4.5 36.4 1.0 O A:HOH691 4.6 22.2 1.0 OE2 A:GLU189 4.9 12.7 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080291)


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 (1080291) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:4.9 occ:0.50 O A:HOH608 2.1 33.5 1.0 OE1 A:GLU2 2.5 14.4 1.0 O A:HOH486 2.5 12.3 1.0 CD A:GLU2 3.4 15.3 1.0 OE2 A:GLU2 3.8 12.1 1.0 O A:HOH585 4.3 11.2 1.0 O A:HOH699 4.4 11.6 1.0 CG A:GLU2 4.7 8.5 1.0 CA A:GLU2 4.9 9.0 1.0 N A:ARG3 5.0 7.8 1.0 O A:HOH477 5.0 17.6 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080291)


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 (1080291) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:20.2 occ:1.00 O A:HOH446 2.0 21.5 1.0 O A:HOH591 2.1 36.0 1.0 O A:HOH640 2.2 29.3 1.0 OE2 A:GLU89 2.4 12.8 1.0 CD A:GLU89 3.5 8.5 1.0 O A:HOH465 4.2 26.8 1.0 CG A:GLU89 4.2 6.9 1.0 OE1 A:GLU89 4.4 9.1 1.0 O A:HOH490 4.4 24.3 1.0 O A:HOH638 4.4 31.7 1.0 NH1 A:ARG85 4.5 13.4 1.0 OE1 A:GLN93 4.5 10.6 1.0 CG A:GLU86 4.7 13.0 1.0 NE2 A:GLN93 4.8 11.7 1.0 CB A:GLU89 4.8 6.4 1.0 OG1 A:THR90 4.9 12.4 1.0 O A:HOH414 5.0 37.4 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