Magnesium in PDB 8alt: Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311), PDB code: 8alt was solved by E.J.Visser, E.M.V.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 (°)	81.98, 112.142, 62.347, 90, 90, 90
R / Rfree (%)	13.3 / 15.8

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311) also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Fluorine	(F)	2 atoms

The binding sites of Magnesium atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311) (pdb code 8alt). 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 (1075311), PDB code: 8alt:
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 (1075311)


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 (1075311) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:40.0 occ:1.00 O A:HOH425 2.7 12.1 1.0 O A:HOH632 3.1 26.0 1.0 O A:HOH604 3.4 26.2 1.0 O A:HOH419 3.9 31.5 1.0 NZ A:LYS159 4.0 32.5 1.0 O A:HOH529 4.3 16.8 1.0 OE2 A:GLU189 4.4 13.0 1.0 O A:HOH648 4.5 31.7 1.0 O A:HOH616 4.8 26.4 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311)


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 (1075311) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:9.4 occ:0.50 OE1 A:GLU2 2.4 14.4 1.0 O A:HOH416 2.5 14.3 1.0 CD A:GLU2 3.4 11.9 1.0 OE2 A:GLU2 3.8 13.5 1.0 O A:HOH583 4.3 14.2 1.0 O A:HOH696 4.4 14.8 1.0 CG A:GLU2 4.7 10.6 1.0 CA A:GLU2 4.9 8.9 1.0 N A:ARG3 4.9 9.2 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311)


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 (1075311) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:21.8 occ:1.00 O A:HOH450 2.0 27.7 1.0 O A:HOH530 2.1 40.4 1.0 OE2 A:GLU89 2.3 15.5 1.0 O A:HOH627 2.4 35.9 1.0 CD A:GLU89 3.4 11.5 1.0 O A:HOH542 4.0 38.6 1.0 CG A:GLU89 4.2 10.4 1.0 OE1 A:GLU89 4.3 11.4 1.0 O A:HOH493 4.3 32.6 1.0 NH1 A:ARG85 4.4 14.8 1.0 OE1 A:GLN93 4.5 12.4 1.0 O A:HOH622 4.6 29.3 1.0 CG A:GLU86 4.6 13.8 1.0 NE2 A:GLN93 4.7 13.8 1.0 CB A:GLU89 4.8 10.2 1.0 OG1 A:THR90 4.9 16.1 1.0 CD A:GLN93 5.0 11.6 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