Magnesium in PDB 8av4: Small Molecular Stabilizer For Eralpha and 14-3-3 (1075305)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075305), PDB code: 8av4 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)	41.64 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.849, 111.826, 62.288, 90, 90, 90
R / Rfree (%)	17 / 19.9

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075305) 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 (1075305) (pdb code 8av4). 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 (1075305), PDB code: 8av4:
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 (1075305)


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 (1075305) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:33.7 occ:1.00 O A:HOH656 3.0 28.2 1.0 O A:HOH455 3.5 13.0 1.0 O A:HOH618 4.2 22.0 1.0 O A:HOH430 4.2 18.6 1.0 O A:HOH626 4.3 26.9 1.0 NZ A:LYS159 4.5 50.8 1.0 OE2 A:GLU189 5.0 12.9 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075305)


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 (1075305) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:8.2 occ:0.50 O A:HOH606 2.3 33.4 1.0 OE1 A:GLU2 2.4 16.2 1.0 O A:HOH438 2.5 13.8 1.0 CD A:GLU2 3.4 16.8 1.0 OE2 A:GLU2 3.8 14.7 1.0 O A:HOH555 4.3 11.7 1.0 O A:HOH680 4.4 13.9 1.0 CG A:GLU2 4.7 11.0 1.0 CA A:GLU2 4.9 8.3 1.0 N A:ARG3 5.0 6.9 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075305)


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 (1075305) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:18.9 occ:1.00 O A:HOH422 2.2 22.7 1.0 O A:HOH529 2.2 41.3 1.0 OE2 A:GLU89 2.3 13.2 1.0 O A:HOH621 2.4 29.7 1.0 CD A:GLU89 3.4 9.4 1.0 O A:HOH517 4.0 22.7 1.0 CG A:GLU89 4.2 10.5 1.0 O A:HOH493 4.3 29.6 1.0 OE1 A:GLU89 4.3 10.0 1.0 NH1 A:ARG85 4.4 13.1 1.0 OE1 A:GLN93 4.5 11.8 1.0 O A:HOH599 4.6 29.7 1.0 NE2 A:GLN93 4.6 11.7 1.0 CG A:GLU86 4.7 13.5 1.0 CB A:GLU89 4.8 8.8 1.0 OG1 A:THR90 4.9 11.0 1.0 CD A:GLN93 5.0 11.2 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