Fluorine in PDB 8alt: Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311)

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311), PDB code: 8alt was solved by E.J.Visser, E.M.V.Vandenboorn, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.42 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.98, 112.142, 62.347, 90, 90, 90
R / Rfree (%)	13.3 / 15.8

The structure of Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311) also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311) (pdb code 8alt). 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 (1075311), PDB code: 8alt:
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 (1075311)


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 (1075311) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:22.3 occ:1.00 F1 A:MU9304 0.0 22.3 1.0 C17 A:MU9304 1.4 20.4 1.0 F2 A:MU9304 2.2 23.1 1.0 C18 A:MU9304 2.4 21.2 1.0 C16 A:MU9304 2.4 19.0 1.0 C15 A:MU9304 3.0 18.9 1.0 C19 A:MU9304 3.0 19.2 1.0 O A:HOH715 3.1 42.8 1.0 C8 A:MU9304 3.6 18.7 1.0 CD2 A:LEU218 3.7 18.6 1.0 CD1 A:LEU218 3.8 20.2 1.0 CG A:LEU218 4.4 17.2 1.0 O A:HOH408 4.5 23.6 1.0 O B:HOH612 4.6 35.7 1.0 N3 A:MU9304 4.6 17.3 1.0 C7 A:MU9304 4.6 18.8 1.0 O2 A:MU9304 4.7 20.3 1.0 O A:HOH576 4.8 31.0 1.0

Fluorine binding site 2 out of 2 in the Small Molecular Stabilizer For Eralpha and 14-3-3 (1075311)


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 (1075311) within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:23.1 occ:1.00 F2 A:MU9304 0.0 23.1 1.0 C17 A:MU9304 1.4 20.4 1.0 F1 A:MU9304 2.2 22.3 1.0 C16 A:MU9304 2.3 19.0 1.0 C18 A:MU9304 2.3 21.2 1.0 O A:HOH715 3.2 42.8 1.0 O B:HOH610 3.2 30.0 1.0 O B:HOH612 3.4 35.7 1.0 C15 A:MU9304 3.7 18.9 1.0 C19 A:MU9304 3.7 19.2 1.0 O B:HOH606 3.7 20.2 1.0 C8 A:MU9304 4.1 18.7 1.0 O A:HOH709 4.4 33.2 1.0 N3 A:MU9304 4.4 17.3 1.0 O B:HOH611 4.8 29.3 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