Chlorine in PDB 7aog: 14-3-3 Sigma in Complex with PIN1 Binding Site PS72

All present enzymatic activity of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72:
5.2.1.8;

The structure of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72, PDB code: 7aog 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)	56.03 / 1.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.426, 112.058, 62.649, 90, 90, 90
R / Rfree (%)	16.5 / 18.4

The structure of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 (pdb code 7aog). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72, PDB code: 7aog:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:27.5 occ:1.00 O A:HOH644 2.8 36.9 1.0 HA A:TYR84 3.0 20.6 1.0 O A:HOH620 3.1 31.2 1.0 HD2 A:LYS87 3.1 37.7 1.0 HD1 A:TYR84 3.3 22.4 1.0 HB2 A:LYS87 3.4 24.6 1.0 HB3 A:GLU83 3.6 24.1 1.0 HB2 A:TYR84 3.7 21.3 1.0 CA A:TYR84 3.8 17.2 1.0 HD3 A:LYS87 3.8 37.7 1.0 CD A:LYS87 3.9 31.4 1.0 O A:GLU83 3.9 19.0 1.0 HB3 A:LYS87 4.0 24.6 1.0 N A:TYR84 4.1 18.4 1.0 C A:GLU83 4.1 19.1 1.0 CD1 A:TYR84 4.1 18.7 1.0 CB A:LYS87 4.1 20.5 1.0 CB A:TYR84 4.2 17.8 1.0 CB A:GLU83 4.4 20.1 1.0 O A:HOH432 4.5 31.9 1.0 HB2 A:GLU83 4.5 24.1 1.0 H A:TYR84 4.5 22.1 1.0 CG A:LYS87 4.5 26.0 1.0 HZ2 A:LYS87 4.6 47.0 1.0 CG A:TYR84 4.6 17.0 1.0 HG3 A:LYS87 4.8 31.2 1.0 HZ3 A:LYS87 4.9 47.0 1.0 CA A:GLU83 4.9 20.2 1.0 H A:LYS87 4.9 22.7 1.0

Chlorine binding site 2 out of 2 in the 14-3-3 Sigma in Complex with PIN1 Binding Site PS72


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 14-3-3 Sigma in Complex with PIN1 Binding Site PS72 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:43.7 occ:1.00 O A:HOH478 2.6 53.5 1.0 OE1 A:GLU75 2.7 55.0 1.0 HB2 A:GLU75 3.8 76.9 1.0 CD A:GLU75 3.9 57.5 1.0 HA A:GLU75 4.2 79.8 1.0 CB A:GLU75 4.5 64.0 1.0 CG A:GLU75 4.6 60.4 1.0 HG2 A:GLU75 4.7 72.4 1.0 CA A:GLU75 4.8 66.5 1.0 OE2 A:GLU75 4.8 59.5 1.0 O A:GLY73 4.9 75.8 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