Fluorine in PDB 8bxo: Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075287)

The structure of Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075287), PDB code: 8bxo 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)	55.99 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.099, 111.984, 62.635, 90, 90, 90
R / Rfree (%)	16.7 / 19.1

The binding sites of Fluorine atom in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075287) (pdb code 8bxo). 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 (1075287), PDB code: 8bxo:
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 (1075287)


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 (1075287) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:16.1 occ:1.00 F21 A:S1I401 0.0 16.1 1.0 C20 A:S1I401 1.4 14.3 1.0 HE3 A:LYS122 2.2 12.4 1.0 F22 A:S1I401 2.2 14.1 1.0 C23 A:S1I401 2.4 11.1 1.0 C19 A:S1I401 2.4 12.4 1.0 HG23 B:VAL595 2.4 17.4 0.7 H192 A:S1I401 2.6 14.9 1.0 H231 A:S1I401 2.6 13.4 1.0 H232 A:S1I401 2.6 13.4 1.0 H191 A:S1I401 2.7 14.9 1.0 HG11 B:VAL595 2.7 17.1 0.3 O B:VAL595 2.9 17.6 0.3 HZ1 A:LYS122 3.0 13.4 1.0 CE A:LYS122 3.0 10.3 1.0 HA3 A:GLY171 3.1 11.5 1.0 HZ3 A:LYS122 3.1 13.4 1.0 NZ A:LYS122 3.2 11.2 1.0 HG13 B:VAL595 3.3 17.1 0.3 OXT B:VAL595 3.3 11.2 0.7 CG2 B:VAL595 3.3 14.4 0.7 CG1 B:VAL595 3.4 14.3 0.3 C B:VAL595 3.5 13.4 0.3 HG22 B:VAL595 3.6 12.3 0.3 C B:VAL595 3.6 12.2 0.7 HG21 B:VAL595 3.6 17.4 0.7 HD3 A:LYS122 3.6 11.6 1.0 O B:VAL595 3.6 9.9 0.7 C24 A:S1I401 3.7 12.0 1.0 HE2 A:LYS122 3.7 12.4 1.0 C18 A:S1I401 3.7 10.1 1.0 OXT B:VAL595 3.8 14.2 0.3 HB B:VAL595 3.8 16.0 0.7 CD A:LYS122 3.9 9.6 1.0 HG22 B:VAL595 3.9 17.4 0.7 H242 A:S1I401 4.0 14.4 1.0 O A:HOH603 4.0 16.3 1.0 CA A:GLY171 4.0 9.5 1.0 O B:HOH602 4.1 16.1 1.0 CB B:VAL595 4.1 13.3 0.7 H181 A:S1I401 4.1 12.1 1.0 HD2 A:LYS122 4.1 11.6 1.0 HZ2 A:LYS122 4.1 13.4 1.0 HG12 B:VAL595 4.1 17.1 0.3 C17 A:S1I401 4.2 10.8 1.0 CB B:VAL595 4.3 12.9 0.3 CG2 B:VAL595 4.3 10.2 0.3 HA A:ILE168 4.4 12.3 1.0 C A:GLY171 4.4 8.4 1.0 HA2 A:GLY171 4.4 11.5 1.0 O25 A:S1I401 4.4 13.5 1.0 CA B:VAL595 4.4 10.9 0.7 H241 A:S1I401 4.5 14.4 1.0 H182 A:S1I401 4.5 12.1 1.0 CA B:VAL595 4.5 11.0 0.3 HG21 B:VAL595 4.7 12.3 0.3 H A:GLY171 4.8 9.6 1.0 O A:HOH661 4.8 20.0 1.0 O A:GLY171 4.8 8.7 1.0 N A:LEU172 4.9 7.5 1.0 H A:LEU172 4.9 9.0 1.0 HD12 A:ILE219 4.9 16.2 1.0 O A:PRO167 4.9 8.8 1.0 N A:GLY171 5.0 8.0 1.0 H B:VAL595 5.0 11.8 0.3 H B:VAL595 5.0 11.6 0.7

Fluorine binding site 2 out of 2 in the Fragment-Linked Stabilizer For Era - 14-3-3 Interaction (1075287)


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 (1075287) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:14.1 occ:1.00 F22 A:S1I401 0.0 14.1 1.0 C20 A:S1I401 1.4 14.3 1.0 F21 A:S1I401 2.2 16.1 1.0 C19 A:S1I401 2.3 12.4 1.0 C23 A:S1I401 2.3 11.1 1.0 H242 A:S1I401 2.5 14.4 1.0 H191 A:S1I401 2.6 14.9 1.0 H232 A:S1I401 2.6 13.4 1.0 H181 A:S1I401 2.7 12.1 1.0 C24 A:S1I401 2.9 12.0 1.0 C18 A:S1I401 2.9 10.1 1.0 HA A:ILE168 3.0 12.3 1.0 HD3 A:LYS122 3.3 11.6 1.0 H192 A:S1I401 3.3 14.9 1.0 H231 A:S1I401 3.3 13.4 1.0 HG12 A:ILE168 3.3 12.0 1.0 HE3 A:LYS122 3.3 12.4 1.0 HG22 A:ILE168 3.4 13.5 1.0 C17 A:S1I401 3.5 10.8 1.0 O A:HOH661 3.6 20.0 1.0 H241 A:S1I401 3.8 14.4 1.0 HZ1 A:LYS122 3.8 13.4 1.0 CA A:ILE168 3.9 10.2 1.0 HE2 A:PHE119 3.9 20.4 1.0 H182 A:S1I401 3.9 12.1 1.0 CD A:LYS122 3.9 9.6 1.0 CE A:LYS122 3.9 10.3 1.0 HD2 A:PHE119 4.0 17.2 1.0 HD2 A:LYS122 4.0 11.6 1.0 O A:HOH603 4.0 16.3 1.0 CG1 A:ILE168 4.1 10.0 1.0 CG2 A:ILE168 4.2 11.2 1.0 HA3 A:GLY171 4.2 11.5 1.0 CE2 A:PHE119 4.2 17.0 1.0 CB A:ILE168 4.3 9.1 1.0 CD2 A:PHE119 4.3 14.3 1.0 HG13 A:ILE168 4.3 12.0 1.0 NZ A:LYS122 4.3 11.2 1.0 O25 A:S1I401 4.4 13.5 1.0 C15 A:S1I401 4.5 12.3 1.0 HG23 B:VAL595 4.5 17.4 0.7 O A:ILE168 4.5 9.0 1.0 O16 A:S1I401 4.6 15.7 1.0 O A:PRO167 4.6 8.8 1.0 HG23 A:ILE168 4.7 13.5 1.0 HZ3 A:LYS122 4.7 13.4 1.0 HG11 B:VAL595 4.7 17.1 0.3 N A:ILE168 4.7 8.9 1.0 C A:ILE168 4.7 8.8 1.0 HE2 A:LYS122 4.8 12.4 1.0 HG21 A:ILE168 4.8 13.5 1.0 O B:VAL595 4.9 17.6 0.3 HA A:PHE119 4.9 12.0 1.0 C A:PRO167 5.0 8.0 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