Magnesium in PDB 7bjb: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044, PDB code: 7bjb 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)	34.44 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.535, 112.245, 62.533, 90, 90, 90
R / Rfree (%)	17.5 / 21.1

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Magnesium atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044 (pdb code 7bjb). 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 TCF521-044, PDB code: 7bjb:

Magnesium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044


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 TCF521-044 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg306 b:23.2 occ:1.00 O A:GLU161 2.2 19.1 1.0 O A:HOH573 2.3 44.0 1.0 O A:HOH564 2.5 33.1 1.0 O A:HOH612 2.6 34.9 1.0 C A:GLU161 3.4 15.1 1.0 CA A:GLU161 4.3 13.7 1.0 N A:MET162 4.3 10.5 1.0 CA A:MET162 4.4 11.4 1.0 OE1 A:GLU115 4.5 28.0 0.5 OE1 A:GLU161 4.7 25.6 1.0 CB A:GLU161 4.7 11.2 1.0 CD A:PRO163 4.9 20.6 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. V. 64 8423 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401