Calcium in PDB 7bjb: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044, PDB code: 7bjb 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)	34.44 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.535, 112.245, 62.533, 90, 90, 90
R / Rfree (%)	17.5 / 21.1

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044 also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
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 TCF521-044 (pdb code 7bjb). 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 TCF521-044, PDB code: 7bjb:
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 TCF521-044


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 TCF521-044 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:15.4 occ:0.86 OE1 A:GLU35 2.3 13.4 1.0 O A:GLU110 2.3 14.5 1.0 O A:HOH433 2.4 27.7 1.0 O A:HOH591 2.4 19.4 1.0 OE2 A:GLU35 2.8 28.4 1.0 CD A:GLU35 2.9 20.3 1.0 C A:GLU110 3.5 20.4 1.0 N A:GLY112 3.9 17.7 1.0 CG A:GLU35 4.3 12.0 1.0 CA A:GLU110 4.4 11.9 1.0 N A:ALA111 4.5 12.4 1.0 OE1 A:GLU110 4.5 29.3 1.0 CA A:ALA111 4.5 12.1 1.0 CB A:GLU110 4.6 13.1 1.0 CA A:GLY112 4.6 22.8 1.0 O A:HOH522 4.6 23.9 1.0 C A:ALA111 4.6 14.3 1.0 O A:HOH629 4.8 38.5 1.0 O A:HOH501 5.0 21.2 1.0 O A:HOH610 5.0 34.4 1.0

Calcium binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-044


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 TCF521-044 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca305 b:15.9 occ:0.46 OE1 A:GLU2 2.4 16.0 1.0 O A:HOH603 2.5 33.7 1.0 O A:HOH475 2.5 12.7 1.0 O A:HOH649 2.8 37.5 1.0 CD A:GLU2 3.4 14.2 1.0 OE2 A:GLU2 3.8 13.6 1.0 O A:HOH581 4.3 10.5 1.0 O A:HOH686 4.5 11.7 1.0 CG A:GLU2 4.7 10.3 1.0 CA A:GLU2 4.9 10.0 1.0 O A:HOH502 5.0 20.6 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. V. 64 8423 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401