Calcium in PDB 7nmh: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-070

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-070, PDB code: 7nmh 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)	45.61 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.837, 112.262, 62.545, 90, 90, 90
R / Rfree (%)	18.9 / 20.7

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-070 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 TCF521-070 (pdb code 7nmh). 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 TCF521-070, PDB code: 7nmh:

Calcium binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-070


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 TCF521-070 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:20.0 occ:0.85 O A:GLU110 2.3 20.9 1.0 O A:HOH520 2.3 26.2 1.0 OE2 A:GLU35 2.3 22.4 1.0 O A:HOH604 2.4 26.0 1.0 OE1 A:GLU35 2.7 25.6 1.0 CD A:GLU35 2.9 24.2 1.0 C A:GLU110 3.5 18.3 1.0 N A:GLY112 4.0 20.9 1.0 O A:HOH617 4.1 44.6 1.0 CG A:GLU35 4.3 18.4 1.0 CA A:GLU110 4.4 16.9 1.0 N A:ALA111 4.5 17.0 1.0 CA A:ALA111 4.5 17.9 1.0 CB A:GLU110 4.5 17.3 1.0 O A:HOH512 4.5 28.1 1.0 OE1 A:GLU110 4.6 33.9 1.0 C A:ALA111 4.7 18.3 1.0 CA A:GLY112 4.7 21.4 1.0 O A:HOH518 4.8 36.2 1.0 O A:HOH505 4.9 24.0 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