Fluorine in PDB 7nxy: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181, PDB code: 7nxy 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)	45.66 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.572, 113.018, 62.661, 90, 90, 90
R / Rfree (%)	19.1 / 20.5

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Magnesium	(Mg)	1 atom

The binding sites of Fluorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181 (pdb code 7nxy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181, PDB code: 7nxy:

Fluorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181


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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-181 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.8 occ:1.00 F01 A:UVQ301 0.0 30.8 1.0 C02 A:UVQ301 1.4 32.6 1.0 C22 A:UVQ301 2.4 26.7 1.0 C03 A:UVQ301 2.4 28.6 1.0 CG1 A:ILE219 3.3 17.8 1.0 CB A:LEU218 3.6 20.2 1.0 C21 A:UVQ301 3.6 24.6 1.0 C04 A:UVQ301 3.7 25.0 1.0 CD1 A:LEU218 4.0 34.5 1.0 CD1 A:ILE219 4.1 17.8 1.0 C05 A:UVQ301 4.1 24.5 1.0 N A:ILE219 4.2 15.4 1.0 C A:LEU218 4.3 15.7 1.0 O A:ASP215 4.4 18.4 1.0 CD1 P:ILE46 4.4 22.8 1.0 CG A:LEU218 4.5 28.6 1.0 CB A:ILE219 4.5 15.7 1.0 CA A:ILE219 4.5 15.2 1.0 CA A:LEU218 4.6 17.5 1.0 CA P:ARG50 4.7 25.5 1.0 CG P:ARG50 4.7 24.7 1.0 O A:LEU218 4.8 17.6 1.0 CD1 A:LEU222 4.8 19.8 1.0 O P:ARG50 4.9 38.8 1.0 C20 A:UVQ301 4.9 29.8 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. 2021.
ISSN: ISSN 0022-2623
PubMed: 34076416
DOI: 10.1021/ACS.JMEDCHEM.1C00401