Magnesium in PDB 7nxy: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181, PDB code: 7nxy 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)	45.66 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.572, 113.018, 62.661, 90, 90, 90
R / Rfree (%)	19.1 / 20.5

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181 also contains other interesting chemical elements:

Fluorine	(F)	1 atom
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 TCF521-181 (pdb code 7nxy). 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 TCF521-181, PDB code: 7nxy:

Magnesium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181


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 TCF521-181 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg304 b:17.7 occ:0.50 O A:HOH575 2.3 33.7 1.0 OE1 A:GLU2 2.5 18.2 1.0 O A:HOH421 2.6 18.4 1.0 CD A:GLU2 3.4 17.6 1.0 OE2 A:GLU2 3.7 18.4 1.0 O A:HOH577 4.3 18.4 1.0 O A:HOH568 4.4 18.2 1.0 CG A:GLU2 4.7 15.6 1.0 CA A:GLU2 4.9 13.1 1.0 N A:ARG3 5.0 13.2 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