Calcium in PDB 7nk3: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128, PDB code: 7nk3 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)	41.86 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.712, 112.424, 62.726, 90, 90, 90
R / Rfree (%)	17.3 / 19.3

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128 (pdb code 7nk3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128, PDB code: 7nk3:

Calcium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-128 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:20.6 occ:0.50 O A:HOH578 2.3 31.4 1.0 OE1 A:GLU2 2.4 15.7 1.0 O A:HOH444 2.6 16.0 1.0 O A:HOH627 2.7 30.0 1.0 CD A:GLU2 3.4 15.5 1.0 OE2 A:GLU2 3.7 14.8 1.0 O A:HOH579 4.3 15.6 1.0 O A:HOH672 4.5 16.1 1.0 CG A:GLU2 4.7 13.5 1.0 CA A:GLU2 4.9 9.6 1.0 N A:ARG3 5.0 10.0 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