Magnesium in PDB 8ai0: Small Molecular Stabilizer For Eralpha and 14-3-3SIGMA (1080268)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3SIGMA (1080268), PDB code: 8ai0 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)	45.41 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.791, 112.201, 62.502, 90, 90, 90
R / Rfree (%)	15.3 / 17.7

The binding sites of Magnesium atom in the Small Molecular Stabilizer For Eralpha and 14-3-3SIGMA (1080268) (pdb code 8ai0). 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 14-3-3SIGMA (1080268), PDB code: 8ai0:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3SIGMA (1080268)


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 14-3-3SIGMA (1080268) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:35.4 occ:1.00 O A:HOH692 3.0 33.2 1.0 O A:HOH425 3.4 16.7 1.0 O A:HOH751 4.2 30.7 1.0 O A:HOH435 4.2 26.3 1.0 O A:HOH749 4.3 27.3 1.0 OE2 A:GLU189 4.7 19.4 1.0

Magnesium binding site 2 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3SIGMA (1080268)


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 14-3-3SIGMA (1080268) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:11.1 occ:0.50 O A:HOH625 2.3 32.7 1.0 OE1 A:GLU2 2.5 18.1 1.0 O A:HOH462 2.5 17.3 1.0 CD A:GLU2 3.4 20.0 1.0 OE2 A:GLU2 3.8 18.0 1.0 HA A:GLU2 4.0 15.1 1.0 H A:ARG3 4.1 15.0 1.0 O A:HOH601 4.3 17.2 1.0 O A:HOH742 4.4 18.1 1.0 CG A:GLU2 4.7 14.3 1.0 HB3 A:GLU2 4.7 15.5 1.0 CA A:GLU2 4.9 12.6 1.0 N A:ARG3 5.0 12.5 1.0 O A:HOH460 5.0 24.4 1.0

Magnesium binding site 3 out of 3 in the Small Molecular Stabilizer For Eralpha and 14-3-3SIGMA (1080268)


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 14-3-3SIGMA (1080268) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:28.4 occ:1.00 O A:HOH414 2.0 41.5 1.0 O A:HOH445 2.1 26.9 1.0 O A:HOH661 2.2 35.9 1.0 OE2 A:GLU89 2.4 18.8 1.0 O A:HOH656 2.8 36.2 1.0 CD A:GLU89 3.4 14.1 1.0 HG2 A:GLU86 3.7 19.6 1.0 HG2 A:GLU89 3.7 16.1 1.0 HH12 A:ARG85 3.9 21.6 1.0 HE22 A:GLN93 4.1 19.9 1.0 CG A:GLU89 4.1 13.4 1.0 HB3 A:GLU89 4.3 15.3 1.0 OE1 A:GLU89 4.3 14.3 1.0 HH11 A:ARG85 4.3 21.6 1.0 NH1 A:ARG85 4.4 18.0 1.0 HA A:GLU86 4.4 14.7 1.0 O A:HOH508 4.5 30.3 1.0 OE1 A:GLN93 4.5 15.3 1.0 HG1 A:THR90 4.5 21.5 1.0 CG A:GLU86 4.6 16.3 1.0 NE2 A:GLN93 4.7 16.6 1.0 HB3 A:GLU86 4.7 16.8 1.0 CB A:GLU89 4.8 12.8 1.0 OG1 A:THR90 4.9 17.9 1.0 HG3 A:GLU89 4.9 16.1 1.0 CD A:GLN93 5.0 17.0 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