Fluorine in PDB 7ba5: Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi

The structure of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba5 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)	45.17 / 1.45
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.382, 111.716, 62.135, 90, 90, 90
R / Rfree (%)	18.9 / 20.1

The structure of Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Fluorine atom in the Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi (pdb code 7ba5). 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 Cys-42-Tethered Stabilizer 7 of 14-3-3(Sigma)/Era Ppi, PDB code: 7ba5:

Fluorine binding site 1 out of 1 in the Cys-42-Tethered Stabilizer 7 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 7 of 14-3-3(Sigma)/Era Ppi within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:38.7 occ:1.00 F A:T5T304 0.0 38.7 1.0 C5 A:T5T304 1.3 35.4 1.0 C4 A:T5T304 2.4 27.6 1.0 C6 A:T5T304 2.4 28.5 1.0 CE A:LYS122 3.0 17.4 1.0 NZ A:LYS122 3.0 18.6 1.0 O A:HOH563 3.1 36.9 1.0 CD A:LYS122 3.4 15.6 1.0 C3 A:T5T304 3.6 26.3 1.0 C7 A:T5T304 3.6 27.4 1.0 CE1 A:PHE119 3.7 26.8 1.0 O B:HOH601 3.7 30.9 1.0 C2 A:T5T304 4.1 33.9 1.0 CD1 A:PHE119 4.2 24.1 1.0 OXT B:VAL595 4.2 33.4 1.0 CZ A:PHE119 4.3 23.8 1.0 CG2 B:VAL595 4.4 20.8 1.0 O B:VAL595 4.5 22.6 1.0 C B:VAL595 4.6 24.0 1.0 CG A:LYS122 4.7 14.3 1.0 O A:HOH422 5.0 32.6 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