Calcium in PDB 7biw: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-187

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-187, PDB code: 7biw 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)	45.47 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.268, 112.292, 62.413, 90, 90, 90
R / Rfree (%)	17.9 / 19.4

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-187 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 TCF521-187 (pdb code 7biw). 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 TCF521-187, PDB code: 7biw:
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 TCF521-187


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 TCF521-187 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:20.2 occ:0.82 OE1 A:GLU35 2.2 18.5 1.0 O A:GLU110 2.3 21.1 1.0 O A:HOH570 2.4 24.2 1.0 O A:HOH436 2.5 28.2 1.0 CD A:GLU35 2.9 23.1 1.0 OE2 A:GLU35 2.9 30.4 1.0 C A:GLU110 3.5 16.9 1.0 N A:GLY112 4.0 19.9 1.0 CA A:GLU110 4.4 14.6 1.0 CG A:GLU35 4.4 18.9 1.0 N A:ALA111 4.4 16.1 1.0 CA A:ALA111 4.5 16.7 1.0 O A:HOH491 4.5 27.4 1.0 CB A:GLU110 4.5 16.8 1.0 OE1 A:GLU110 4.6 28.1 1.0 O A:HOH611 4.7 39.4 1.0 C A:ALA111 4.7 16.9 1.0 CA A:GLY112 4.8 19.6 1.0

Calcium binding site 2 out of 2 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-187


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 TCF521-187 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:31.2 occ:0.34 O A:HOH455 2.2 42.0 1.0 OE2 A:GLU182 2.3 27.9 1.0 O P:ALA43 2.4 33.5 1.0 O P:HOH203 2.6 28.9 1.0 OE1 A:GLU182 3.0 23.7 1.0 CD A:GLU182 3.0 24.1 1.0 C P:ALA43 3.4 30.0 1.0 N P:ALA43 3.6 34.6 1.0 CA P:ALA43 3.9 29.8 1.0 CB P:ALA43 4.3 31.6 1.0 O A:HOH623 4.3 47.2 1.0 CG1 A:VAL178 4.4 14.4 1.0 CG A:GLU182 4.4 20.3 1.0 N P:GLY44 4.6 23.4 1.0 O A:HOH608 4.8 41.9 1.0 NH2 A:ARG60 4.9 22.9 0.6 NH1 A:ARG60 4.9 26.3 0.6 O A:HOH552 4.9 29.2 1.0 O2P P:SEP45 5.0 16.0 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. V. 64 8423 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401