Fluorine in PDB 7bfw: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A, PDB code: 7bfw was solved by M.Wolter, L.V.Dijck, P.J.Cossar, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.99 / 1.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	81.97, 112.536, 62.657, 90, 90, 90
R / Rfree (%)	19.4 / 24.3

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Bromine	(Br)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Fluorine atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A (pdb code 7bfw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A, PDB code: 7bfw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.2 occ:1.00 F14 A:TKH301 0.0 15.2 1.0 C13 A:TKH301 1.4 12.6 1.0 C12 A:TKH301 2.4 8.5 1.0 C15 A:TKH301 2.4 12.4 1.0 C11 A:TKH301 2.8 12.7 1.0 O A:HOH425 3.0 16.1 1.0 N10 A:TKH301 3.1 9.2 1.0 C09 A:TKH301 3.2 12.6 1.0 N A:ILE168 3.3 5.4 1.0 CB A:ILE168 3.4 5.8 1.0 O A:HOH678 3.5 31.7 1.0 CA A:ILE168 3.6 6.5 1.0 C05 A:TKH301 3.6 8.1 1.0 C16 A:TKH301 3.6 10.0 1.0 C19 A:TKH301 3.6 11.2 1.0 C08 A:TKH301 3.7 7.2 1.0 CB A:PRO167 3.8 3.9 1.0 CD1 A:ILE168 3.8 7.7 1.0 N20 A:TKH301 3.8 13.7 1.0 C A:PRO167 3.8 3.0 1.0 CG1 A:ILE168 4.1 9.3 1.0 C18 A:TKH301 4.1 12.7 1.0 C22 A:TKH301 4.2 12.2 1.0 OE1 A:GLU115 4.3 22.8 1.0 C04 A:TKH301 4.4 7.2 1.0 CA A:PRO167 4.4 5.1 1.0 C06 A:TKH301 4.4 8.6 1.0 O A:PRO167 4.4 6.2 1.0 CG2 A:ILE168 4.5 9.1 1.0 C21 A:TKH301 4.5 15.9 1.0 C03 A:TKH301 4.7 10.6 1.0 F17 A:TKH301 4.8 11.9 1.0 CG A:PRO167 4.8 5.1 1.0 O A:HOH448 4.9 12.1 1.0

Fluorine binding site 2 out of 2 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound PC2068A within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:11.9 occ:1.00 F17 A:TKH301 0.0 11.9 1.0 C16 A:TKH301 1.4 10.0 1.0 C15 A:TKH301 2.4 12.4 1.0 C18 A:TKH301 2.4 12.7 1.0 O A:HOH448 3.2 12.1 1.0 NH2 A:ARG41 3.3 9.5 1.0 NE A:ARG41 3.3 7.3 1.0 O A:CSO38 3.4 5.5 0.3 CD2 A:PHE119 3.4 6.1 1.0 O A:CSO38 3.4 5.3 0.7 CE2 A:PHE119 3.5 9.5 1.0 SG A:CSO38 3.6 19.8 0.3 CZ A:ARG41 3.6 8.8 1.0 C13 A:TKH301 3.6 12.6 1.0 C19 A:TKH301 3.7 11.2 1.0 CA A:CSO38 3.8 5.8 0.7 CA A:CSO38 3.8 5.8 0.3 OD A:CSO38 3.9 14.4 0.7 CB A:CSO38 3.9 8.8 0.7 CB A:ARG41 3.9 7.3 1.0 C A:CSO38 4.0 6.1 0.3 C A:CSO38 4.0 6.1 0.7 CB A:CSO38 4.1 8.8 0.3 C12 A:TKH301 4.1 8.5 1.0 SG A:CSO38 4.2 18.9 0.7 CG A:PHE119 4.3 6.4 1.0 CD A:ARG41 4.4 7.7 1.0 CZ A:PHE119 4.5 4.7 1.0 CG A:ARG41 4.6 9.4 1.0 N A:ASN42 4.8 6.4 1.0 F14 A:TKH301 4.8 15.2 1.0 NH1 A:ARG41 4.8 6.2 1.0 OE1 A:GLU115 4.9 22.8 1.0 CB A:PHE119 4.9 4.8 1.0

P.J.Cossar, M.Wolter, L.Van Dijck, D.Valenti, L.M.Levy, C.Ottmann, L.Brunsveld. Reversible Covalent Imine-Tethering For Selective Stabilization of 14-3-3 Hub Protein Interactions. J.Am.Chem.Soc. 2021.
ISSN: ESSN 1520-5126
PubMed: 34047554
DOI: 10.1021/JACS.1C03035