Calcium in PDB 7nig: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008, PDB code: 7nig was solved by M.Wolter, L.V.Dijck, P.J.Cossar, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.68 / 1.90
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.089, 111.584, 62.692, 90, 90, 90
R / Rfree (%)	16.5 / 20.5

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Bromine	(Br)	1 atom

The binding sites of Calcium atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008 (pdb code 7nig). 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 PIN1 Binding Site PS72 and Covalently Bound LVD1008, PDB code: 7nig:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008


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 PIN1 Binding Site PS72 and Covalently Bound LVD1008 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:16.5 occ:0.79 OE2 A:GLU35 2.3 13.3 1.0 O A:HOH470 2.3 30.5 1.0 O A:GLU110 2.4 13.2 1.0 O A:HOH578 2.4 18.8 1.0 OE1 A:GLU35 2.8 33.9 1.0 CD A:GLU35 2.8 33.1 1.0 C A:GLU110 3.6 14.4 1.0 N A:GLY112 3.8 17.5 1.0 CG A:GLU35 4.3 13.0 1.0 CA A:GLU110 4.4 10.7 1.0 O A:HOH622 4.4 32.5 1.0 OE1 A:GLU110 4.4 37.3 1.0 CA A:GLY112 4.5 26.0 1.0 N A:ALA111 4.5 5.6 1.0 CB A:GLU110 4.6 12.2 1.0 CA A:ALA111 4.6 9.6 1.0 C A:ALA111 4.6 10.6 1.0 O A:HOH560 4.6 26.1 1.0

Calcium binding site 2 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1008


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 PIN1 Binding Site PS72 and Covalently Bound LVD1008 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:16.0 occ:0.48 OE1 A:GLU2 2.3 18.0 1.0 O A:HOH629 2.4 31.0 1.0 O A:HOH543 2.6 12.8 1.0 O A:HOH637 2.6 32.5 1.0 CD A:GLU2 3.3 17.3 1.0 OE2 A:GLU2 3.8 12.3 1.0 O A:HOH562 4.1 8.7 1.0 O A:HOH694 4.4 11.6 1.0 CG A:GLU2 4.5 8.7 1.0 O A:HOH424 4.7 22.2 1.0 CA A:GLU2 4.8 7.4 1.0 CB A:GLU2 4.8 7.1 1.0 N A:ARG3 4.9 6.5 1.0

P.J.Cossar, M.Wolter, L.Van Dijck, D.Valenti, L.M.Levy, C.Ottmann, L.Brunsveld. Reversible Covalent Imine-Tethering For Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc. 2021.
ISSN: ESSN 1520-5126
PubMed: 34047554
DOI: 10.1021/JACS.1C03035