Magnesium in PDB 8alr: Small Molecular Stabilizer For Eralpha and 14-3-3 (1080272)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1080272), PDB code: 8alr 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)	45.42 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.735, 112.169, 62.445, 90, 90, 90
R / Rfree (%)	14.8 / 17.1

The binding sites of Magnesium atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080272) (pdb code 8alr). 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 (1080272), PDB code: 8alr:
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 (1080272)


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 (1080272) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:38.1 occ:1.00 O A:HOH643 3.1 37.4 1.0 O A:HOH426 3.4 15.1 1.0 O A:HOH417 4.2 23.8 1.0 O A:HOH591 4.3 27.2 1.0 O A:HOH646 4.4 29.7 1.0 NZ A:LYS159 4.5 35.0 1.0 OE2 A:GLU189 4.9 15.9 1.0

Magnesium binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1080272)


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 (1080272) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:24.4 occ:1.00 O A:HOH449 1.9 28.1 1.0 O A:HOH558 2.1 47.0 1.0 O A:HOH629 2.3 35.5 1.0 OE2 A:GLU89 2.4 16.3 1.0 CD A:GLU89 3.4 12.7 1.0 O A:HOH501 3.9 35.0 1.0 CG A:GLU89 4.2 11.6 1.0 OE1 A:GLU89 4.3 12.6 1.0 O A:HOH529 4.4 30.7 1.0 NH1 A:ARG85 4.5 15.0 1.0 OE1 A:GLN93 4.5 13.5 1.0 O A:HOH618 4.5 37.9 1.0 CG A:GLU86 4.7 15.2 1.0 NE2 A:GLN93 4.7 15.2 1.0 CB A:GLU89 4.8 11.6 1.0 OG1 A:THR90 4.9 17.3 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