Fluorine in PDB 8b4q: Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5, PDB code: 8b4q was solved by B.A.Somsen, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.55 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.62, 112.243, 62.499, 90, 90, 90
R / Rfree (%)	16.6 / 17.5

The structure of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Magnesium	(Mg)	3 atoms

The binding sites of Fluorine atom in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 (pdb code 8b4q). 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 Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5, PDB code: 8b4q:

Fluorine binding site 1 out of 1 in the Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ternary Structure of 14-3-3S, Errg Phosphopeptide and Dual-Reactive Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F305 b:24.0 occ:1.00 F1 A:OYI305 0.0 24.0 1.0 C10 A:OYI305 1.4 16.1 1.0 C8 A:OYI305 2.3 16.3 1.0 C11 A:OYI305 2.4 16.9 1.0 C9 A:OYI305 2.8 19.1 1.0 O A:HOH442 3.3 24.3 1.0 C7 A:OYI305 3.6 14.4 1.0 C5 A:OYI305 3.6 12.3 1.0 OG A:SER45 3.7 14.4 1.0 CE2 A:PHE119 3.8 14.5 1.0 CZ A:PHE119 4.0 12.8 1.0 C6 A:OYI305 4.1 13.6 1.0 NZ A:LYS122 4.2 20.1 1.0 OD1 A:ASN42 4.2 18.0 0.5 CB A:SER45 4.5 10.9 1.0 SG B:CYS180 4.5 12.6 1.0 CD2 A:PHE119 4.9 12.2 1.0 C4 A:OYI305 4.9 16.0 1.0

B.A.Somsen, R.J.C.Schellekens, C.J.A.Verhoef, M.R.Arkin, C.Ottmann, P.J.Cossar, L.Brunsveld. Reversible Dual-Covalent Molecular Locking of the 14-3-3/Err Gamma Protein-Protein Interaction As A Molecular Glue Drug Discovery Approach. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 36926879
DOI: 10.1021/JACS.2C12781