Fluorine in PDB 8av3: Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299), PDB code: 8av3 was solved by E.J.Visser, E.M.F.Vandenboorn, 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 (°)	82.256, 112.327, 62.801, 90, 90, 90
R / Rfree (%)	16.3 / 19.5

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299) also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299) (pdb code 8av3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299), PDB code: 8av3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:29.6 occ:1.00 F1 A:O3T304 0.0 29.6 1.0 C17 A:O3T304 1.4 31.4 1.0 F2 A:O3T304 2.2 29.5 1.0 C16 A:O3T304 2.3 27.9 1.0 C18 A:O3T304 2.4 24.0 1.0 CB A:LEU218 3.5 17.1 1.0 CG1 A:ILE219 3.7 15.4 1.0 C15 A:O3T304 3.7 29.6 1.0 C19 A:O3T304 3.7 26.9 1.0 C A:LEU218 3.9 12.1 1.0 N A:ILE219 4.0 12.3 1.0 CD1 A:LEU222 4.0 13.3 1.0 O A:HOH692 4.1 39.1 1.0 O B:HOH610 4.1 39.7 1.0 O A:LEU218 4.2 14.3 1.0 C8 A:O3T304 4.2 29.4 1.0 CA A:ILE219 4.3 12.3 1.0 O3 A:O3T304 4.3 36.7 1.0 CD1 A:LEU218 4.3 31.4 1.0 CA A:LEU218 4.4 14.3 1.0 CG A:LEU218 4.5 25.7 1.0 CB A:ILE219 4.6 13.6 1.0 CG1 B:VAL595 4.7 12.0 1.0 CD1 A:ILE219 4.7 16.1 1.0 CG A:LEU222 4.7 12.8 1.0 O A:HOH497 4.9 19.5 1.0 O A:ASP215 4.9 16.9 1.0

Fluorine binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075299) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:29.5 occ:1.00 F2 A:O3T304 0.0 29.5 1.0 C17 A:O3T304 1.4 31.4 1.0 F1 A:O3T304 2.2 29.6 1.0 C16 A:O3T304 2.4 27.9 1.0 C18 A:O3T304 2.4 24.0 1.0 C19 A:O3T304 3.0 26.9 1.0 C15 A:O3T304 3.0 29.6 1.0 C8 A:O3T304 3.6 29.4 1.0 CD1 A:LEU218 3.7 31.4 1.0 CB A:LEU218 4.3 17.1 1.0 O A:HOH692 4.3 39.1 1.0 O B:HOH610 4.3 39.7 1.0 O3 A:O3T304 4.5 36.7 1.0 CG A:LEU218 4.6 25.7 1.0 C7 A:O3T304 4.7 29.6 1.0 O2 A:O3T304 4.9 26.9 1.0

M.Konstantinidou, E.J.Visser, E.Vandenboorn, S.Chen, P.Jaishankar, M.Overmans, S.Dutta, R.J.Neitz, A.R.Renslo, C.Ottmann, L.Brunsveld, M.R.Arkin. Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 Sigma /Er Alpha Protein-Protein Interaction From Nonselective Fragments. J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
PubMed: 37676236
DOI: 10.1021/JACS.3C05161