Magnesium in PDB 6xxc: Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4

The structure of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4, PDB code: 6xxc 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)	56.03 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.316, 112.063, 62.662, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 18.1

The structure of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4 also contains other interesting chemical elements:

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 4 (pdb code 6xxc). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 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 4, PDB code: 6xxc:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg301 b:24.0 occ:1.00 O A:HOH595 2.2 41.7 1.0 O A:GLU161 2.2 15.8 1.0 O A:HOH615 2.5 27.4 1.0 C A:GLU161 3.4 12.7 1.0 HA A:MET162 3.5 13.5 0.2 HA A:MET162 3.6 13.2 0.8 HB3 A:GLU161 3.9 14.7 1.0 HG3 A:MET162 4.1 17.3 0.2 HA A:GLU161 4.1 13.3 1.0 HD3 A:PRO163 4.2 17.6 1.0 CA A:GLU161 4.3 11.1 1.0 N A:MET162 4.3 10.9 0.2 N A:MET162 4.3 10.6 0.8 CA A:MET162 4.3 11.3 0.2 CA A:MET162 4.4 11.0 0.8 CB A:GLU161 4.6 12.3 1.0 OE1 A:GLU161 4.8 28.1 1.0 CG A:MET162 4.8 14.4 0.2 HG2 A:MET162 4.9 13.8 0.8 HG2 A:MET162 4.9 17.3 0.2 HB3 A:ALA114 4.9 19.7 1.0 HD2 A:PRO163 4.9 17.6 1.0 CD A:PRO163 5.0 14.7 1.0

Magnesium binding site 2 out of 3 in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:9.6 occ:1.00 O A:GLU110 2.3 12.8 0.5 O A:GLU110 2.3 13.3 0.5 O A:HOH637 2.4 19.0 1.0 O A:HOH569 2.4 20.2 1.0 OE2 A:GLU35 2.4 16.0 1.0 OE1 A:GLU35 2.7 18.8 1.0 CD A:GLU35 2.9 16.6 1.0 H A:GLY112 3.5 15.2 1.0 C A:GLU110 3.5 11.7 0.5 C A:GLU110 3.5 11.8 0.5 HB3 A:GLU110 3.7 11.8 0.5 HA A:ALA111 3.9 13.1 1.0 HB3 A:GLU110 3.9 13.4 0.5 N A:GLY112 4.1 12.7 1.0 O A:HOH657 4.2 27.1 1.0 HA A:GLU110 4.3 12.6 0.5 HA A:GLU110 4.3 12.7 0.5 CG A:GLU35 4.3 12.4 1.0 CA A:GLU110 4.4 10.6 0.5 CA A:GLU110 4.4 10.5 0.5 HA3 A:GLY112 4.4 18.0 1.0 N A:ALA111 4.4 10.1 1.0 CB A:GLU110 4.5 9.9 0.5 CA A:ALA111 4.5 10.9 1.0 HG2 A:GLU35 4.5 14.8 1.0 O A:HOH482 4.5 20.1 1.0 CB A:GLU110 4.6 11.2 0.5 O A:HOH435 4.6 24.2 1.0 OE1 A:GLU110 4.7 13.1 0.5 HG3 A:GLU35 4.7 14.8 1.0 C A:ALA111 4.7 12.3 1.0 CA A:GLY112 4.8 15.0 1.0 HB2 A:GLU110 4.9 11.8 0.5 O A:HOH578 5.0 19.9 1.0

Magnesium binding site 3 out of 3 in the Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Ternary Complex of 14-3-3 Sigma (C38N), Estrogen Related Receptor Gamma (Dbd) Phosphopeptide, and Disulfide Ppi Stabilizer 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:18.7 occ:1.00 O A:HOH445 2.1 24.0 1.0 O A:HOH496 2.2 40.4 1.0 O A:HOH642 2.3 37.7 1.0 OE2 A:GLU89 2.3 15.8 1.0 OE1 A:GLU86 2.4 18.5 0.4 OE2 A:GLU86 2.4 17.4 0.4 O A:HOH632 2.5 28.1 1.0 CD A:GLU86 2.8 14.0 0.4 CD A:GLU89 3.4 11.0 1.0 HG2 A:GLU89 3.7 12.9 1.0 HG2 A:GLU86 3.8 13.2 0.6 HH12 A:ARG85 3.9 18.2 1.0 HE22 A:GLN93 4.0 16.4 1.0 CG A:GLU89 4.1 10.8 1.0 O A:HOH464 4.1 31.2 1.0 HB3 A:GLU89 4.2 12.6 1.0 CG A:GLU86 4.3 16.6 0.4 HH11 A:ARG85 4.3 18.2 1.0 OE1 A:GLU89 4.3 11.2 1.0 O A:HOH624 4.4 28.1 1.0 HA A:GLU86 4.4 12.9 0.6 NH1 A:ARG85 4.4 15.2 1.0 HA A:GLU86 4.4 12.9 0.4 HG1 A:THR90 4.5 19.5 1.0 OE1 A:GLN93 4.5 13.4 1.0 O A:HOH607 4.6 29.0 1.0 HB3 A:GLU86 4.6 13.7 0.6 HG2 A:GLU86 4.7 19.9 0.4 HG3 A:GLU86 4.7 19.9 0.4 NE2 A:GLN93 4.7 13.7 1.0 CG A:GLU86 4.7 11.0 0.6 CB A:GLU89 4.7 10.5 1.0 OG1 A:THR90 4.8 16.3 1.0 HG3 A:GLU89 4.9 12.9 1.0 HB3 A:GLU86 4.9 13.7 0.4 CD A:GLN93 5.0 12.6 1.0

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