Fluorine in PDB 8by9: Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292)

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292), PDB code: 8by9 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)	45.56 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.019, 111.881, 62.836, 90, 90, 90
R / Rfree (%)	16.6 / 19.1

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292) also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292) (pdb code 8by9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292), PDB code: 8by9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:25.4 occ:1.00 F21 A:S86401 0.0 25.4 1.0 C20 A:S86401 1.4 23.9 1.0 HE3 A:LYS122 2.1 13.8 1.0 F22 A:S86401 2.2 14.9 1.0 C23 A:S86401 2.3 18.9 1.0 C19 A:S86401 2.4 16.1 1.0 HG22 B:VAL595 2.4 21.3 1.0 H231 A:S86401 2.6 22.8 1.0 H191 A:S86401 2.6 19.4 1.0 H232 A:S86401 2.6 22.8 1.0 H192 A:S86401 2.7 19.4 1.0 HZ2 A:LYS122 2.8 16.8 1.0 CE A:LYS122 3.0 11.4 1.0 HZ1 A:LYS122 3.0 16.8 1.0 HG21 B:VAL595 3.0 21.3 1.0 NZ A:LYS122 3.1 13.9 1.0 CG2 B:VAL595 3.1 17.8 1.0 HA3 A:GLY171 3.3 13.2 1.0 OXT B:VAL595 3.3 18.1 1.0 C B:VAL595 3.5 16.8 1.0 O B:VAL595 3.5 16.3 1.0 HD3 A:LYS122 3.6 12.8 1.0 HE2 A:LYS122 3.6 13.8 1.0 C24 A:S86401 3.7 21.5 1.0 HB B:VAL595 3.7 20.1 1.0 C18 A:S86401 3.8 20.9 1.0 CD A:LYS122 3.8 10.6 1.0 O A:HOH541 3.8 19.7 1.0 HG23 B:VAL595 3.9 21.3 1.0 CB B:VAL595 3.9 16.7 1.0 HZ3 A:LYS122 4.0 16.8 1.0 O B:HOH601 4.0 19.2 1.0 H241 A:S86401 4.0 25.8 1.0 HD2 A:LYS122 4.1 12.8 1.0 C17 A:S86401 4.2 19.4 1.0 CA A:GLY171 4.2 10.9 1.0 H182 A:S86401 4.2 25.1 1.0 O25 A:S86401 4.3 21.6 1.0 CA B:VAL595 4.4 14.3 1.0 H242 A:S86401 4.5 25.8 1.0 HA A:ILE168 4.5 15.2 1.0 C A:GLY171 4.5 10.1 1.0 H181 A:S86401 4.5 25.1 1.0 HA2 A:GLY171 4.6 13.2 1.0 O A:HOH662 4.7 19.2 1.0 O A:GLY171 4.9 9.5 1.0 H B:VAL595 4.9 15.3 1.0 HD21 A:ASN175 4.9 13.9 1.0 H A:GLY171 5.0 12.1 1.0 N A:LEU172 5.0 10.0 1.0

Fluorine binding site 2 out of 2 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075292) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:14.9 occ:1.00 F22 A:S86401 0.0 14.9 1.0 C20 A:S86401 1.4 23.9 1.0 F21 A:S86401 2.2 25.4 1.0 C19 A:S86401 2.3 16.1 1.0 C23 A:S86401 2.4 18.9 1.0 H192 A:S86401 2.5 19.4 1.0 H232 A:S86401 2.6 22.8 1.0 H241 A:S86401 2.6 25.8 1.0 H182 A:S86401 2.9 25.1 1.0 C24 A:S86401 2.9 21.5 1.0 HA A:ILE168 3.0 15.2 1.0 C18 A:S86401 3.0 20.9 1.0 HE3 A:LYS122 3.1 13.8 1.0 HD3 A:LYS122 3.1 12.8 1.0 H191 A:S86401 3.3 19.4 1.0 H231 A:S86401 3.3 22.8 1.0 HG23 A:ILE168 3.3 15.8 1.0 HG12 A:ILE168 3.4 16.9 1.0 C17 A:S86401 3.6 19.4 1.0 O A:HOH662 3.6 19.2 1.0 HZ2 A:LYS122 3.7 16.8 1.0 CD A:LYS122 3.7 10.6 1.0 CE A:LYS122 3.7 11.4 1.0 HD2 A:LYS122 3.9 12.8 1.0 CA A:ILE168 3.9 12.6 1.0 H242 A:S86401 3.9 25.8 1.0 H181 A:S86401 4.0 25.1 1.0 HA3 A:GLY171 4.0 13.2 1.0 O A:HOH541 4.0 19.7 1.0 HE2 A:PHE119 4.1 20.9 1.0 HD2 A:PHE119 4.1 17.2 1.0 CG2 A:ILE168 4.2 13.1 1.0 NZ A:LYS122 4.2 13.9 1.0 CG1 A:ILE168 4.2 14.1 1.0 HG22 B:VAL595 4.2 21.3 1.0 CB A:ILE168 4.3 12.1 1.0 O A:ILE168 4.4 11.4 1.0 CE2 A:PHE119 4.4 17.4 1.0 HG13 A:ILE168 4.4 16.9 1.0 CD2 A:PHE119 4.4 14.3 1.0 O25 A:S86401 4.5 21.6 1.0 HZ1 A:LYS122 4.5 16.8 1.0 O A:PRO167 4.5 10.7 1.0 HE2 A:LYS122 4.6 13.8 1.0 C A:ILE168 4.7 11.5 1.0 C15 A:S86401 4.7 22.6 1.0 HG21 A:ILE168 4.7 15.8 1.0 HG22 A:ILE168 4.7 15.8 1.0 N A:ILE168 4.8 11.6 1.0 O16 A:S86401 4.8 25.9 1.0 H A:LEU172 4.9 12.0 1.0 HA A:PHE119 4.9 14.1 1.0 HZ3 A:LYS122 4.9 16.8 1.0 CA A:GLY171 4.9 10.9 1.0 H A:GLY171 4.9 12.1 1.0

E.J.Visser, P.Jaishankar, E.Sijbesma, M.A.M.Pennings, E.M.F.Vandenboorn, X.Guillory, R.J.Neitz, J.Morrow, S.Dutta, A.R.Renslo, L.Brunsveld, M.R.Arkin, C.Ottmann. From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions Via Fragment Linking. Angew.Chem.Int.Ed.Engl. 08004 2023.
ISSN: ESSN 1521-3773
PubMed: 37455289
DOI: 10.1002/ANIE.202308004