Calcium in PDB 7bgq: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019, PDB code: 7bgq 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)	33.98 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.3, 111.928, 62.427, 90, 90, 90
R / Rfree (%)	17.1 / 20.8

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019 (pdb code 7bgq). 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 PIN1 Binding Site PS72 and Covalently Bound LVD1019, PDB code: 7bgq:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019


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 LVD1019 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:16.0 occ:0.84 O A:HOH490 2.3 23.5 1.0 O A:GLU110 2.3 13.5 1.0 OE1 A:GLU35 2.4 15.8 1.0 O A:HOH622 2.4 20.6 1.0 OE2 A:GLU35 2.8 25.0 1.0 CD A:GLU35 2.9 27.4 1.0 C A:GLU110 3.5 15.3 1.0 N A:GLY112 3.9 15.7 1.0 O A:HOH639 4.0 36.9 1.0 CG A:GLU35 4.4 12.8 1.0 CA A:GLU110 4.4 10.1 1.0 O A:HOH561 4.5 28.9 1.0 N A:ALA111 4.5 10.2 1.0 O A:HOH644 4.5 28.8 1.0 OE1 A:GLU110 4.5 30.8 1.0 CA A:ALA111 4.5 10.8 1.0 CB A:GLU110 4.6 9.9 1.0 CA A:GLY112 4.6 18.3 1.0 C A:ALA111 4.7 13.3 1.0 O A:HOH481 4.7 32.5 1.0

Calcium binding site 2 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019


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 LVD1019 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca303 b:22.8 occ:0.62 O A:HOH420 2.3 28.1 1.0 O A:HOH659 2.3 28.6 1.0 O A:HOH527 2.3 40.2 1.0 O A:HOH618 2.4 38.2 1.0 OE2 A:GLU89 2.4 15.4 1.0 O A:HOH741 2.6 42.5 1.0 CD A:GLU89 3.5 9.0 1.0 CG A:GLU89 4.1 11.2 1.0 O A:HOH537 4.2 25.8 1.0 OE1 A:GLU89 4.4 10.5 1.0 OE1 A:GLN93 4.4 10.9 1.0 O A:HOH422 4.5 27.1 1.0 NH1 A:ARG85 4.6 17.0 1.0 NE2 A:GLN93 4.6 12.1 1.0 O A:HOH642 4.7 33.2 1.0 O A:HOH402 4.8 38.4 1.0 CB A:GLU89 4.8 9.0 1.0 OG1 A:THR90 4.8 16.2 1.0 CG A:GLU86 4.9 16.0 1.0 CD A:GLN93 4.9 15.1 1.0

Calcium binding site 3 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1019


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 PIN1 Binding Site PS72 and Covalently Bound LVD1019 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca304 b:17.6 occ:0.52 OE1 A:GLU2 2.3 16.9 1.0 O A:HOH516 2.5 13.2 1.0 CD A:GLU2 3.3 16.0 1.0 OE2 A:GLU2 3.7 14.9 1.0 O A:HOH581 4.1 10.2 1.0 O A:HOH726 4.4 13.6 1.0 CG A:GLU2 4.6 10.7 1.0 O A:HOH499 4.7 24.2 1.0 CA A:GLU2 4.8 10.7 1.0 CB A:GLU2 4.8 10.6 1.0 N A:ARG3 4.9 8.9 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