Fluorine in PDB 7nj6: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005, PDB code: 7nj6 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)	33.16 / 1.59
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.334, 111.915, 62.594, 90, 90, 90
R / Rfree (%)	18.2 / 20.7

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005 also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Fluorine atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005 (pdb code 7nj6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005, PDB code: 7nj6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:42.0 occ:1.00 F12 A:UG5301 0.0 42.0 1.0 C11 A:UG5301 1.4 48.0 1.0 F13 A:UG5301 2.2 45.7 1.0 F14 A:UG5301 2.2 47.2 1.0 C10 A:UG5301 2.4 51.0 1.0 N09 A:UG5301 2.9 54.1 1.0 OD2 A:ASP215 3.2 20.1 1.0 CG A:ASP215 3.2 17.0 1.0 C15 A:UG5301 3.5 43.2 1.0 CB A:ASP215 3.6 13.9 1.0 OD1 A:ASP215 3.7 18.0 1.0 O A:HOH725 3.9 36.9 1.0 CG A:PRO167 3.9 12.2 1.0 O A:HOH594 4.0 18.8 1.0 C08 A:UG5301 4.1 48.0 1.0 CB A:PRO167 4.2 8.9 1.0 O A:HOH482 4.3 34.8 1.0 N07 A:UG5301 4.4 44.7 1.0 O A:HOH429 4.5 28.4 1.0 O A:HOH475 4.7 21.7 1.0 CA A:ASP215 4.8 14.0 1.0 O A:HOH671 4.9 34.5 1.0

Fluorine binding site 2 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.7 occ:1.00 F13 A:UG5301 0.0 45.7 1.0 C11 A:UG5301 1.4 48.0 1.0 F12 A:UG5301 2.2 42.0 1.0 F14 A:UG5301 2.2 47.2 1.0 C10 A:UG5301 2.4 51.0 1.0 N09 A:UG5301 3.0 54.1 1.0 C15 A:UG5301 3.5 43.2 1.0 O A:HOH482 3.5 34.8 1.0 O A:HOH429 3.6 28.4 1.0 OD1 A:ASP215 3.8 18.0 1.0 CG A:ASP215 4.1 17.0 1.0 O A:HOH707 4.1 42.8 1.0 C08 A:UG5301 4.2 48.0 1.0 OD2 A:ASP215 4.3 20.1 1.0 N07 A:UG5301 4.4 44.7 1.0 O A:HOH475 4.5 21.7 1.0 CB A:ASP215 4.7 13.9 1.0

Fluorine binding site 3 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1005 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:47.2 occ:1.00 F14 A:UG5301 0.0 47.2 1.0 C11 A:UG5301 1.4 48.0 1.0 F13 A:UG5301 2.2 45.7 1.0 F12 A:UG5301 2.2 42.0 1.0 C10 A:UG5301 2.4 51.0 1.0 O A:HOH475 2.6 21.7 1.0 C15 A:UG5301 2.8 43.2 1.0 O A:HOH429 2.9 28.4 1.0 CB A:ASP215 3.3 13.9 1.0 CG A:ASP215 3.4 17.0 1.0 OD1 A:ASP215 3.4 18.0 1.0 N09 A:UG5301 3.6 54.1 1.0 CA A:ASP215 3.9 14.0 1.0 O P:HOH106 4.0 30.8 1.0 OD2 A:ASP215 4.0 20.1 1.0 N07 A:UG5301 4.1 44.7 1.0 O A:ASP215 4.2 12.1 1.0 CB A:PRO167 4.3 8.9 1.0 CG A:PRO167 4.4 12.2 1.0 C A:ASP215 4.4 14.1 1.0 C08 A:UG5301 4.5 48.0 1.0 O A:HOH482 4.6 34.8 1.0 CD1 A:ILE219 4.8 19.5 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