Magnesium in PDB 6xy5: Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5

The structure of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5, PDB code: 6xy5 was solved by B.A.Somsen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.05 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.302, 112.109, 62.571, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 17.8

The structure of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Magnesium atom in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 (pdb code 6xy5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5, PDB code: 6xy5:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:23.4 occ:1.00 O A:GLU161 2.2 14.6 1.0 O A:HOH611 2.2 39.7 1.0 O A:HOH590 2.5 26.4 1.0 O A:HOH649 2.5 43.0 1.0 C A:GLU161 3.4 11.8 1.0 HA A:MET162 3.5 12.2 0.3 HA A:MET162 3.6 12.2 0.7 HB3 A:GLU161 3.9 13.0 1.0 HG3 A:MET162 4.0 19.8 0.3 HA A:GLU161 4.1 12.5 1.0 HD3 A:PRO163 4.2 16.1 1.0 CA A:GLU161 4.3 10.4 1.0 N A:MET162 4.3 9.8 0.3 N A:MET162 4.3 9.7 0.7 CA A:MET162 4.3 10.2 0.3 CA A:MET162 4.4 10.1 0.7 CB A:GLU161 4.6 10.8 1.0 OE1 A:GLU115 4.6 41.8 1.0 OE1 A:GLU161 4.8 25.9 1.0 CG A:MET162 4.8 16.6 0.3 HG2 A:MET162 4.9 11.2 0.7 HD2 A:PRO163 4.9 16.1 1.0 CD A:PRO163 4.9 13.4 1.0 HG2 A:MET162 5.0 19.8 0.3 HB3 A:ALA114 5.0 18.7 1.0 HB2 A:GLU161 5.0 13.0 1.0

Magnesium binding site 2 out of 2 in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:9.0 occ:1.00 O A:GLU110 2.3 12.4 0.5 O A:GLU110 2.3 12.4 0.5 O A:HOH651 2.3 18.4 1.0 O A:HOH591 2.4 19.1 1.0 OE2 A:GLU35 2.4 14.3 1.0 OE1 A:GLU35 2.7 17.3 1.0 CD A:GLU35 2.9 14.5 1.0 H A:GLY112 3.5 14.1 1.0 C A:GLU110 3.5 11.4 0.5 C A:GLU110 3.5 11.4 0.5 HB3 A:GLU110 3.7 11.0 0.5 HB3 A:GLU110 3.8 12.1 0.5 HA A:ALA111 3.9 12.6 1.0 N A:GLY112 4.1 11.8 1.0 O A:HOH672 4.1 29.6 1.0 HA A:GLU110 4.3 11.9 0.5 HA A:GLU110 4.3 11.9 0.5 CG A:GLU35 4.3 10.9 1.0 CA A:GLU110 4.4 9.9 0.5 CA A:GLU110 4.4 9.9 0.5 N A:ALA111 4.4 10.2 1.0 HA3 A:GLY112 4.4 15.2 1.0 CB A:GLU110 4.5 9.2 0.5 CA A:ALA111 4.5 10.5 1.0 HG2 A:GLU35 4.5 13.1 1.0 O A:HOH470 4.6 19.5 1.0 CB A:GLU110 4.6 10.1 0.5 O A:HOH421 4.6 25.0 1.0 OE1 A:GLU110 4.7 12.7 0.5 HG3 A:GLU35 4.7 13.1 1.0 C A:ALA111 4.7 11.6 1.0 CA A:GLY112 4.9 12.7 1.0 O A:HOH584 4.9 18.8 1.0 HB2 A:GLU110 4.9 11.0 0.5

E.Sijbesma, B.A.Somsen, G.P.Miley, I.A.Leijten-Van De Gevel, L.Brunsveld, M.R.Arkin, C.Ottmann. Fluorescence Anisotropy-Based Tethering For Discovery of Protein-Protein Interaction Stabilizers. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 33196173
DOI: 10.1021/ACSCHEMBIO.0C00646