Magnesium in PDB 7o3s: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045, PDB code: 7o3s was solved by M.Wolter, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.41 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.46, 112.196, 62.486, 90, 90, 90
R / Rfree (%)	17.3 / 20.1

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045 (pdb code 7o3s). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045, PDB code: 7o3s:

Magnesium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-045 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:8.8 occ:1.00 OE2 A:GLU35 2.2 12.1 1.0 O A:GLU110 2.3 13.4 1.0 O A:HOH566 2.4 18.7 1.0 CD A:GLU35 2.8 20.7 1.0 OE1 A:GLU35 2.9 24.7 1.0 C A:GLU110 3.5 15.7 1.0 N A:GLY112 4.0 15.5 1.0 CG A:GLU35 4.3 12.0 1.0 CA A:GLU110 4.3 11.7 1.0 CB A:GLU110 4.4 13.4 1.0 OE1 A:GLU110 4.4 33.3 1.0 N A:ALA111 4.5 8.2 1.0 CA A:ALA111 4.6 13.2 1.0 CA A:GLY112 4.7 18.7 1.0 C A:ALA111 4.7 12.0 1.0 O A:HOH498 4.9 21.0 1.0

M.Wolter, D.Valenti, P.J.Cossar, S.Hristeva, L.M.Levy, T.Genski, T.Hoffmann, L.Brunsveld, D.Tzalis, C.Ottmann. An Exploration of Chemical Properties Required For Cooperative Stabilization of the 14-3-3 Interaction with Nf-Kappa B-Utilizing A Reversible Covalent Tethering Approach. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401