Magnesium in PDB 8arw: Small Molecular Stabilizer For Eralpha and 14-3-3 (1076402)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1076402), PDB code: 8arw 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)	45.55 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.996, 112.27, 62.646, 90, 90, 90
R / Rfree (%)	14.3 / 17.9

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1076402) 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 (1076402) (pdb code 8arw). 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 (1076402), PDB code: 8arw:
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 (1076402)


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 (1076402) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:40.5 occ:1.00 O A:HOH615 3.2 37.0 1.0 O A:HOH432 3.4 17.3 1.0 O A:HOH516 4.4 33.1 1.0 O A:HOH408 4.4 29.4 1.0 NZ A:LYS159 4.4 41.1 1.0 O A:HOH653 4.4 32.2 1.0 OE2 A:GLU189 4.7 17.8 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076402)


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 (1076402) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:15.0 occ:0.50 OE1 A:GLU2 2.4 19.9 1.0 O A:HOH421 2.5 20.7 1.0 CD A:GLU2 3.4 17.0 1.0 OE2 A:GLU2 3.8 18.5 1.0 O A:HOH553 4.3 17.4 1.0 O A:HOH663 4.4 18.9 1.0 CG A:GLU2 4.7 15.8 1.0 CA A:GLU2 4.9 14.2 1.0 N A:ARG3 5.0 13.5 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1076402)


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 (1076402) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:28.7 occ:1.00 O A:HOH405 1.8 34.5 1.0 O A:HOH430 2.1 32.4 1.0 OE2 A:GLU89 2.4 19.9 1.0 O A:HOH593 2.4 43.3 1.0 CD A:GLU89 3.4 15.3 1.0 O A:HOH482 4.0 36.3 1.0 CG A:GLU89 4.1 14.2 1.0 O A:HOH539 4.3 35.0 1.0 OE1 A:GLU89 4.3 16.3 1.0 NH1 A:ARG85 4.4 19.5 1.0 OE1 A:GLN93 4.5 16.4 1.0 O A:HOH588 4.6 38.1 1.0 NE2 A:GLN93 4.7 18.0 1.0 CG A:GLU86 4.7 20.0 1.0 CB A:GLU89 4.8 14.6 1.0 OG1 A:THR90 5.0 20.3 1.0 CD A:GLN93 5.0 15.3 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