Fluorine in PDB 8bwj: Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386)

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386), PDB code: 8bwj 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)	45.43 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.892, 112.365, 62.467, 90, 90, 90
R / Rfree (%)	16.1 / 18.7

The binding sites of Fluorine atom in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386) (pdb code 8bwj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386), PDB code: 8bwj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386)


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 (1074386) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.1 occ:1.00 F22 A:RYR401 0.0 22.1 1.0 C21 A:RYR401 1.4 21.2 1.0 F24 A:RYR401 2.2 18.0 1.0 F23 A:RYR401 2.2 22.3 1.0 C20 A:RYR401 2.4 17.4 1.0 HG12 A:ILE168 2.8 17.6 1.0 HG21 A:ILE168 3.0 16.2 1.0 HA A:ILE168 3.0 13.8 1.0 HD2 A:PHE119 3.0 15.7 1.0 O A:HOH630 3.1 23.3 1.0 HE2 A:PHE119 3.1 17.7 1.0 C19 A:RYR401 3.2 18.5 1.0 H191 A:RYR401 3.2 22.2 1.0 C25 A:RYR401 3.2 17.6 1.0 H251 A:RYR401 3.3 21.1 1.0 CD2 A:PHE119 3.5 13.0 1.0 CE2 A:PHE119 3.5 14.8 1.0 HD3 A:LYS122 3.7 11.7 1.0 O A:HOH654 3.7 17.5 1.0 CG1 A:ILE168 3.7 14.6 1.0 CG2 A:ILE168 3.8 13.5 1.0 CA A:ILE168 3.9 11.5 1.0 CB A:ILE168 4.0 12.6 1.0 HE3 A:LYS122 4.1 13.2 1.0 HG13 A:ILE168 4.1 17.6 1.0 HG22 A:ILE168 4.3 16.2 1.0 O A:HOH742 4.4 30.5 1.0 CD A:LYS122 4.4 9.7 1.0 HD2 A:LYS122 4.4 11.7 1.0 HZ1 A:LYS122 4.4 17.9 1.0 C18 A:RYR401 4.4 20.1 1.0 C26 A:RYR401 4.5 20.0 1.0 HA A:PHE119 4.5 13.5 1.0 HG23 A:ILE168 4.5 16.2 1.0 CG A:PHE119 4.6 11.8 1.0 O A:HOH554 4.6 22.2 1.0 CE A:LYS122 4.6 11.0 1.0 CZ A:PHE119 4.6 12.0 1.0 HD12 A:ILE168 4.7 18.6 1.0 O A:HOH666 4.7 18.3 1.0 N A:ILE168 4.7 11.4 1.0 O A:ILE168 4.7 11.5 1.0 CD1 A:ILE168 4.8 15.5 1.0 C A:ILE168 4.8 10.8 1.0 O A:PRO167 4.9 10.9 1.0 HA3 A:GLY171 4.9 12.9 1.0 HG23 B:VAL595 4.9 19.6 1.0 C17 A:RYR401 5.0 21.1 1.0 HB A:ILE168 5.0 15.1 1.0 NZ A:LYS122 5.0 14.9 1.0

Fluorine binding site 2 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386)


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 (1074386) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.3 occ:1.00 F23 A:RYR401 0.0 22.3 1.0 C21 A:RYR401 1.4 21.2 1.0 F24 A:RYR401 2.2 18.0 1.0 F22 A:RYR401 2.2 22.1 1.0 C20 A:RYR401 2.3 17.4 1.0 HZ1 A:LYS122 2.4 17.9 1.0 H191 A:RYR401 2.5 22.2 1.0 HE3 A:LYS122 2.6 13.2 1.0 C19 A:RYR401 2.7 18.5 1.0 HD3 A:LYS122 2.9 11.7 1.0 O A:HOH554 3.0 22.2 1.0 NZ A:LYS122 3.0 14.9 1.0 CE A:LYS122 3.1 11.0 1.0 HZ3 A:LYS122 3.3 17.9 1.0 O A:HOH654 3.3 17.5 1.0 HG23 B:VAL595 3.4 19.6 1.0 CD A:LYS122 3.5 9.7 1.0 C25 A:RYR401 3.6 17.6 1.0 O B:HOH601 3.6 21.5 1.0 HZ2 A:LYS122 3.8 17.9 1.0 H251 A:RYR401 3.8 21.1 1.0 HD2 A:LYS122 3.9 11.7 1.0 OXT B:VAL595 3.9 18.3 1.0 HE2 A:LYS122 4.0 13.2 1.0 C18 A:RYR401 4.1 20.1 1.0 HE2 A:PHE119 4.1 17.7 1.0 O B:VAL595 4.2 15.5 1.0 C B:VAL595 4.3 18.3 1.0 CG2 B:VAL595 4.3 16.3 1.0 HA3 A:GLY171 4.4 12.9 1.0 CE2 A:PHE119 4.4 14.8 1.0 O A:HOH630 4.5 23.3 1.0 HA A:ILE168 4.6 13.8 1.0 H181 A:RYR401 4.6 24.1 1.0 C26 A:RYR401 4.7 20.0 1.0 HG21 A:ILE168 4.7 16.2 1.0 HG21 B:VAL595 4.7 19.6 1.0 HD2 A:PHE119 4.7 15.7 1.0 CD2 A:PHE119 4.8 13.0 1.0 HB B:VAL595 4.8 21.8 1.0 CG A:LYS122 4.8 10.2 1.0 HG22 B:VAL595 4.8 19.6 1.0 HG2 A:LYS122 4.8 12.3 1.0 C17 A:RYR401 4.9 21.1 1.0

Fluorine binding site 3 out of 3 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1074386) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:18.0 occ:1.00 F24 A:RYR401 0.0 18.0 1.0 C21 A:RYR401 1.4 21.2 1.0 F22 A:RYR401 2.2 22.1 1.0 F23 A:RYR401 2.2 22.3 1.0 C20 A:RYR401 2.4 17.4 1.0 HE3 A:LYS122 2.5 13.2 1.0 H251 A:RYR401 2.5 21.1 1.0 HA A:ILE168 2.7 13.8 1.0 HA3 A:GLY171 2.8 12.9 1.0 C25 A:RYR401 2.8 17.6 1.0 HD2 A:LYS122 3.1 11.7 1.0 HD3 A:LYS122 3.1 11.7 1.0 CE A:LYS122 3.3 11.0 1.0 CD A:LYS122 3.3 9.7 1.0 HG23 B:VAL595 3.4 19.6 1.0 O A:ILE168 3.5 11.5 1.0 HG21 A:ILE168 3.5 16.2 1.0 CA A:GLY171 3.6 10.8 1.0 H A:LEU172 3.6 11.5 1.0 C19 A:RYR401 3.6 18.5 1.0 CA A:ILE168 3.7 11.5 1.0 H A:GLY171 3.7 11.7 1.0 O A:PRO167 3.8 10.9 1.0 C A:GLY171 3.9 9.4 1.0 N A:LEU172 3.9 9.6 1.0 HZ1 A:LYS122 3.9 17.9 1.0 H191 A:RYR401 3.9 22.2 1.0 HE2 A:LYS122 3.9 13.2 1.0 C A:ILE168 4.0 10.8 1.0 NZ A:LYS122 4.1 14.9 1.0 N A:GLY171 4.1 9.8 1.0 C26 A:RYR401 4.1 20.0 1.0 HG21 B:VAL595 4.2 19.6 1.0 CG2 B:VAL595 4.2 16.3 1.0 HG12 A:ILE168 4.2 17.6 1.0 HA2 A:GLY171 4.3 12.9 1.0 CG2 A:ILE168 4.3 13.5 1.0 HZ3 A:LYS122 4.4 17.9 1.0 CB A:ILE168 4.5 12.6 1.0 O A:HOH654 4.5 17.5 1.0 N A:ILE168 4.5 11.4 1.0 HG23 A:ILE168 4.6 16.2 1.0 C A:PRO167 4.6 10.8 1.0 HG22 B:VAL595 4.6 19.6 1.0 O A:GLY171 4.6 10.2 1.0 H261 A:RYR401 4.7 24.0 1.0 C18 A:RYR401 4.8 20.1 1.0 HA A:LEU172 4.8 10.8 1.0 CG1 A:ILE168 4.8 14.6 1.0 HZ2 A:LYS122 4.9 17.9 1.0 HB2 A:LEU172 4.9 12.0 1.0 CG A:LYS122 4.9 10.2 1.0 O A:HOH630 4.9 23.3 1.0 CA A:LEU172 4.9 9.0 1.0 O A:HOH554 4.9 22.2 1.0 C17 A:RYR401 5.0 21.1 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