Fluorine in PDB 7o6i: 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085, PDB code: 7o6i 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 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.662, 112.582, 62.687, 90, 90, 90
R / Rfree (%)	18.5 / 21.6

The structure of 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 (pdb code 7o6i). 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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085, PDB code: 7o6i:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085


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 TCF521-085 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:79.8 occ:1.00 F21 A:V4B302 0.0 79.8 1.0 C20 A:V4B302 1.4 84.8 1.0 F23 A:V4B302 2.2 76.1 1.0 F22 A:V4B302 2.2 88.2 1.0 C19 A:V4B302 2.4 80.6 1.0 C18 A:V4B302 3.1 66.8 1.0 N24 A:V4B302 3.2 83.5 1.0 CD1 A:LEU218 4.2 31.6 1.0 O A:HOH413 4.2 37.2 1.0 C02 A:V4B302 4.3 75.1 1.0 C17 A:V4B302 4.4 60.1 1.0 C03 A:V4B302 4.9 69.5 1.0

Fluorine binding site 2 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085


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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:88.2 occ:1.00 F22 A:V4B302 0.0 88.2 1.0 C20 A:V4B302 1.4 84.8 1.0 F23 A:V4B302 2.2 76.1 1.0 F21 A:V4B302 2.2 79.8 1.0 C19 A:V4B302 2.4 80.6 1.0 C18 A:V4B302 2.8 66.8 1.0 N24 A:V4B302 3.5 83.5 1.0 OG P:SER51 4.0 47.8 1.0 C17 A:V4B302 4.2 60.1 1.0 CB P:SER51 4.5 40.1 1.0 O A:HOH413 4.6 37.2 1.0 C02 A:V4B302 4.6 75.1 1.0 C03 A:V4B302 4.9 69.5 1.0

Fluorine binding site 3 out of 3 in the 14-3-3 Sigma with Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085


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 Rela/P65 Binding Site PS45 and Covalently Bound TCF521-085 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:76.1 occ:1.00 F23 A:V4B302 0.0 76.1 1.0 C20 A:V4B302 1.4 84.8 1.0 F21 A:V4B302 2.2 79.8 1.0 F22 A:V4B302 2.2 88.2 1.0 C19 A:V4B302 2.4 80.6 1.0 N24 A:V4B302 2.6 83.5 1.0 C18 A:V4B302 3.6 66.8 1.0 OG P:SER51 3.9 47.8 1.0 C02 A:V4B302 3.9 75.1 1.0 CB P:ARG50 4.2 28.1 1.0 O P:ARG50 4.5 32.8 1.0 CB P:SER51 4.5 40.1 1.0 C P:ARG50 4.7 36.1 1.0 C17 A:V4B302 4.7 60.1 1.0 C01 A:V4B302 4.8 52.3 1.0 C03 A:V4B302 4.9 69.5 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