Calcium in PDB 7bi3: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179, PDB code: 7bi3 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)	66.41 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.252, 112.542, 62.472, 90, 90, 90
R / Rfree (%)	17.5 / 19.2

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179 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 TCF521-179 (pdb code 7bi3). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179, PDB code: 7bi3:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179


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 TCF521-179 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:19.1 occ:0.83 OE1 A:GLU35 2.1 15.9 1.0 O A:GLU110 2.3 18.4 1.0 O A:HOH567 2.4 28.5 1.0 O A:HOH456 2.4 28.3 1.0 CD A:GLU35 2.9 19.7 1.0 OE2 A:GLU35 3.0 29.6 1.0 C A:GLU110 3.5 15.0 1.0 N A:GLY112 4.1 16.7 1.0 CG A:GLU35 4.3 16.2 1.0 CA A:GLU110 4.4 13.9 1.0 N A:ALA111 4.4 14.4 1.0 O A:HOH635 4.4 33.2 1.0 O A:HOH501 4.5 34.6 1.0 CA A:ALA111 4.5 14.9 1.0 CB A:GLU110 4.5 15.2 1.0 O A:HOH454 4.6 26.2 1.0 OE1 A:GLU110 4.6 30.3 1.0 C A:ALA111 4.7 14.5 1.0 CA A:GLY112 4.8 16.8 1.0

Calcium binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-179 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:34.3 occ:0.53 OE2 A:GLU75 2.5 52.7 1.0 CD A:GLU75 3.3 52.8 1.0 CG A:GLU75 3.3 53.9 1.0 OE1 A:GLU75 4.4 52.6 1.0 CB A:GLU75 4.8 54.9 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