Fluorine in PDB 7ba6: Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba6 was solved by E.Sijbesma, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.27 / 1.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.57, 112.104, 62.257, 90, 90, 90
R / Rfree (%)	18.4 / 20.6

The structure of Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba6:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:30.6 occ:1.00 F A:T5Q303 0.0 30.6 1.0 C4 A:T5Q303 1.3 25.1 1.0 C3 A:T5Q303 2.3 25.6 1.0 C5 A:T5Q303 2.4 26.0 1.0 CE A:LYS122 3.4 17.5 1.0 CD A:LYS122 3.4 17.4 1.0 CA A:ILE168 3.5 17.8 1.0 C2 A:T5Q303 3.6 28.1 1.0 C6 A:T5Q303 3.6 29.0 1.0 O A:ILE168 3.7 17.4 1.0 O A:PRO167 3.8 17.9 1.0 CA A:GLY171 3.9 16.2 1.0 C A:ILE168 4.0 16.9 1.0 CG2 A:ILE168 4.1 20.5 1.0 C7 A:T5Q303 4.1 29.2 1.0 CB A:ILE168 4.1 20.5 1.0 NZ A:LYS122 4.2 18.1 1.0 C A:GLY171 4.3 14.1 1.0 N A:LEU172 4.3 14.6 1.0 N A:ILE168 4.3 17.0 1.0 CG1 A:ILE168 4.3 22.7 1.0 N A:GLY171 4.4 16.3 1.0 CG2 B:VAL595 4.4 21.8 1.0 C A:PRO167 4.4 17.9 1.0 O A:HOH476 4.6 30.3 1.0 O A:T5Q303 4.7 31.3 1.0 F1 A:T5Q303 4.8 34.8 1.0 CE2 A:PHE119 4.8 22.1 1.0 CD2 A:PHE119 4.8 20.1 1.0

Fluorine binding site 2 out of 2 in the Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cys-42-Tethered Stabilizer 8 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:34.8 occ:1.00 F1 A:T5Q303 0.0 34.8 1.0 C6 A:T5Q303 1.4 29.0 1.0 C7 A:T5Q303 2.3 29.2 1.0 C5 A:T5Q303 2.4 26.0 1.0 O A:HOH425 2.8 34.3 1.0 O B:HOH601 3.0 31.0 1.0 OXT B:VAL595 3.2 26.6 1.0 S A:T5Q303 3.6 26.3 1.0 C2 A:T5Q303 3.6 28.1 1.0 C4 A:T5Q303 3.6 25.1 1.0 OG A:SER45 3.7 33.2 1.0 C11 A:T5Q303 3.9 28.2 1.0 O A:HOH476 3.9 30.3 1.0 C3 A:T5Q303 4.1 25.6 1.0 C B:VAL595 4.3 22.1 1.0 CB A:SER45 4.5 19.9 1.0 CE2 A:PHE119 4.6 22.1 1.0 CZ A:PHE119 4.6 18.7 1.0 F A:T5Q303 4.8 30.6 1.0 O A:T5Q303 4.8 31.3 1.0 O B:VAL595 4.9 21.2 1.0 C9 A:T5Q303 4.9 40.0 1.0 N A:T5Q303 4.9 33.4 1.0 CB B:VAL595 5.0 20.1 1.0

E.Sijbesma, K.K.Hallenbeck, S.A.Andrei, R.R.Rust, J.M.C.Adriaans, L.Brunsveld, M.R.Arkin, C.Ottmann. Exploration of A 14-3-3 Ppi Pocket By Covalent Fragments As Stabilizers. Acs Med.Chem.Lett. V. 12 976 2021.
ISSN: ISSN 1948-5875
PubMed: 34136078
DOI: 10.1021/ACSMEDCHEMLETT.1C00088