Calcium in PDB 7biq: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180, PDB code: 7biq 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)	45.52 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.426, 112.44, 62.457, 90, 90, 90
R / Rfree (%)	16.7 / 17.9

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Calcium atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180 (pdb code 7biq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180, PDB code: 7biq:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180


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 TCF521-180 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:14.9 occ:0.78 OE1 A:GLU35 2.3 17.1 1.0 O A:GLU110 2.3 11.0 0.5 O A:GLU110 2.3 15.8 0.5 O A:HOH633 2.4 22.0 1.0 O A:HOH470 2.4 23.0 1.0 OE2 A:GLU35 2.8 22.5 1.0 CD A:GLU35 2.9 18.7 1.0 C A:GLU110 3.5 10.6 0.5 C A:GLU110 3.5 13.3 0.5 N A:GLY112 4.1 15.9 1.0 CA A:GLU110 4.3 10.6 0.5 CG A:GLU35 4.4 14.5 1.0 CB A:GLU110 4.4 9.3 0.5 CA A:GLU110 4.4 12.1 0.5 N A:ALA111 4.4 12.9 1.0 CA A:ALA111 4.5 13.4 1.0 O A:HOH643 4.5 29.0 1.0 O A:HOH504 4.5 22.3 1.0 OE1 A:GLU110 4.7 16.3 0.5 C A:ALA111 4.7 13.2 1.0 CB A:GLU110 4.8 12.7 0.5 CA A:GLY112 4.8 15.6 1.0 O A:HOH549 5.0 20.9 1.0

Calcium binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180


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 TCF521-180 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:21.3 occ:0.50 O A:HOH551 2.2 26.1 1.0 OE1 A:GLU2 2.4 15.2 1.0 O A:HOH436 2.6 14.3 1.0 CD A:GLU2 3.4 13.7 1.0 OE2 A:GLU2 3.7 15.2 1.0 O A:HOH607 4.3 14.9 1.0 O A:HOH547 4.4 14.5 1.0 CG A:GLU2 4.7 12.5 1.0 CA A:GLU2 4.9 10.5 1.0 N A:ARG3 5.0 9.9 1.0

Calcium binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-180 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:36.6 occ:0.59 OE2 A:GLU75 2.5 55.9 1.0 CD A:GLU75 3.3 56.9 1.0 CG A:GLU75 3.4 58.4 1.0 OE1 A:GLU75 4.5 56.6 1.0 CB A:GLU75 4.8 59.7 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