Calcium in PDB 7o6i: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085, PDB code: 7o6i 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 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.662, 112.582, 62.687, 90, 90, 90
R / Rfree (%)	18.5 / 21.6

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Fluorine	(F)	3 atoms

The binding sites of Calcium atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 (pdb code 7o6i). 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 TCF521-085, PDB code: 7o6i:

Calcium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085


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 TCF521-085 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:23.6 occ:0.50 OE1 A:GLU2 2.5 18.1 1.0 O A:HOH620 2.5 29.3 1.0 O A:HOH454 2.5 11.8 1.0 O A:HOH647 2.8 34.3 1.0 CD A:GLU2 3.5 16.4 1.0 OE2 A:GLU2 3.8 13.8 1.0 O A:HOH552 4.3 11.0 1.0 O A:HOH677 4.5 12.3 1.0 CG A:GLU2 4.8 10.0 1.0 CA A:GLU2 5.0 12.2 1.0 O A:HOH471 5.0 22.0 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