Fluorine in PDB 7nxs: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-184

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-184, PDB code: 7nxs 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)	66.68 / 1.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.765, 112.547, 62.519, 90, 90, 90
R / Rfree (%)	18.3 / 19.5

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-184 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-184 (pdb code 7nxs). 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 TCF521-184, PDB code: 7nxs:

Fluorine binding site 1 out of 1 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-184


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 TCF521-184 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:35.4 occ:1.00 F01 A:UVK301 0.0 35.4 1.0 C02 A:UVK301 1.3 34.9 1.0 C03 A:UVK301 2.3 34.8 1.0 C22 A:UVK301 2.4 33.9 1.0 O A:ASP215 2.8 19.4 1.0 CA A:ASP215 3.1 20.3 1.0 CB A:ASP215 3.2 22.0 1.0 C A:ASP215 3.3 17.9 1.0 OD1 A:ASP215 3.5 29.4 1.0 C04 A:UVK301 3.6 32.3 1.0 CG A:ASP215 3.6 29.4 1.0 C21 A:UVK301 3.6 33.9 1.0 CG1 A:ILE219 3.8 17.4 1.0 CD1 A:ILE219 3.9 19.3 1.0 CB A:LEU218 4.1 18.2 1.0 C05 A:UVK301 4.1 31.1 1.0 NE P:ARG50 4.2 34.6 1.0 CG P:ARG50 4.2 32.4 1.0 CD1 A:LEU218 4.2 32.2 1.0 CG A:LEU218 4.4 25.8 1.0 CD2 A:LEU218 4.5 31.9 1.0 N A:ASP215 4.5 18.1 1.0 N A:SER216 4.5 16.9 1.0 OD2 A:ASP215 4.6 31.0 1.0 CD P:ARG50 4.6 35.2 1.0 CB A:PRO167 4.8 15.2 1.0 O A:LYS214 4.8 18.6 1.0 CZ P:ARG50 4.8 35.0 1.0 N A:ILE219 4.8 15.3 1.0 N09 A:UVK301 4.9 31.2 1.0 O11 A:UVK301 5.0 33.6 1.0 NH2 P:ARG50 5.0 36.2 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