Magnesium in PDB 7nyg: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-127

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-127, PDB code: 7nyg 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)	34.46 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.569, 112.148, 62.557, 90, 90, 90
R / Rfree (%)	18.4 / 20.4

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-127 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-127 (pdb code 7nyg). 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 TCF521-127, PDB code: 7nyg:

Magnesium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-127


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 TCF521-127 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:23.9 occ:1.00 O A:HOH439 2.1 32.5 1.0 O A:HOH411 2.1 40.4 1.0 O A:HOH619 2.2 30.5 1.0 OE2 A:GLU89 2.4 19.7 1.0 CD A:GLU89 3.5 14.9 1.0 O A:HOH464 4.1 27.9 1.0 CG A:GLU89 4.1 14.0 1.0 OE1 A:GLU89 4.3 14.7 1.0 O A:HOH586 4.4 33.4 1.0 NH1 A:ARG85 4.5 19.8 1.0 OE1 A:GLN93 4.5 16.7 1.0 O A:HOH609 4.6 36.4 1.0 CG A:GLU86 4.6 20.5 1.0 CB A:GLU89 4.7 13.2 1.0 NE2 A:GLN93 4.8 16.1 1.0 OG1 A:THR90 4.8 17.7 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