Fluorine in PDB 7az1: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013, PDB code: 7az1 was solved by M.Wolter, L.V.Dijck, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.44 / 1.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.254, 111.748, 62.456, 90, 90, 90
R / Rfree (%)	18.3 / 19.2

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013 (pdb code 7az1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013, PDB code: 7az1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013


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 LVD1013 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.9 occ:1.00 F20 A:SGH301 0.0 22.9 1.0 C19 A:SGH301 1.4 21.3 1.0 F22 A:SGH301 2.2 24.0 1.0 F21 A:SGH301 2.2 24.6 1.0 C18 A:SGH301 2.4 18.3 1.0 CE2 A:PHE119 2.9 17.6 1.0 C01 A:SGH301 2.9 16.5 1.0 C02 A:SGH301 3.0 18.7 1.0 O A:HOH550 3.0 17.3 1.0 CZ A:PHE119 3.2 14.8 1.0 C17 A:SGH301 3.5 21.2 1.0 CD1 A:ILE168 3.5 20.1 1.0 CD2 A:PHE119 3.6 16.3 1.0 OG A:SER45 3.9 19.6 1.0 CE1 A:PHE119 4.1 15.9 1.0 NZ A:LYS122 4.1 16.3 1.0 C03 A:SGH301 4.3 19.3 1.0 CB A:SER45 4.4 15.6 1.0 CG A:PHE119 4.5 14.1 1.0 O A:HOH463 4.5 23.0 1.0 OD1 A:ASN42 4.6 22.1 0.7 CE A:LYS122 4.6 14.9 1.0 C05 A:SGH301 4.6 22.6 1.0 CD1 A:PHE119 4.7 15.0 1.0 CD A:LYS122 4.7 13.2 1.0 O A:HOH426 4.8 28.4 1.0 C04 A:SGH301 5.0 21.0 1.0 CG1 A:ILE168 5.0 16.5 1.0

Fluorine binding site 2 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013


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 LVD1013 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:24.6 occ:1.00 F21 A:SGH301 0.0 24.6 1.0 C19 A:SGH301 1.4 21.3 1.0 F20 A:SGH301 2.2 22.9 1.0 F22 A:SGH301 2.2 24.0 1.0 C18 A:SGH301 2.4 18.3 1.0 C17 A:SGH301 2.7 21.2 1.0 OD1 A:ASN42 3.2 22.1 0.7 ND2 A:ASN42 3.4 20.2 0.3 CE2 A:PHE119 3.5 17.6 1.0 C02 A:SGH301 3.7 18.7 1.0 CZ A:PHE119 3.7 14.8 1.0 OG A:SER45 3.8 19.6 1.0 O A:HOH426 3.8 28.4 1.0 CB A:SER45 4.0 15.6 1.0 CH2 P:TRP73 4.1 28.6 1.0 C05 A:SGH301 4.1 22.6 1.0 CG A:ASN42 4.1 18.8 0.7 CZ3 P:TRP73 4.2 27.8 1.0 C01 A:SGH301 4.3 16.5 1.0 CG A:ASN42 4.5 20.3 0.3 CA A:ASN42 4.5 13.3 0.7 CA A:ASN42 4.5 14.2 0.3 CD2 A:PHE119 4.7 16.3 1.0 CB A:ASN42 4.7 15.6 0.7 CZ2 P:TRP73 4.7 25.3 1.0 C03 A:SGH301 4.8 19.3 1.0 CB A:ASN42 4.8 17.4 0.3 CE3 P:TRP73 4.9 27.3 1.0 CE1 A:PHE119 4.9 15.9 1.0 C04 A:SGH301 4.9 21.0 1.0 C13 A:SGH301 5.0 33.4 1.0

Fluorine binding site 3 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1013 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:24.0 occ:1.00 F22 A:SGH301 0.0 24.0 1.0 C19 A:SGH301 1.4 21.3 1.0 F20 A:SGH301 2.2 22.9 1.0 F21 A:SGH301 2.2 24.6 1.0 C18 A:SGH301 2.4 18.3 1.0 O A:HOH426 2.9 28.4 1.0 CZ3 P:TRP73 3.0 27.8 1.0 C01 A:SGH301 3.0 16.5 1.0 C02 A:SGH301 3.0 18.7 1.0 OG A:SER45 3.1 19.6 1.0 CE3 P:TRP73 3.3 27.3 1.0 C17 A:SGH301 3.5 21.2 1.0 CH2 P:TRP73 3.6 28.6 1.0 CB A:SER45 4.1 15.6 1.0 CD2 P:TRP73 4.1 25.9 1.0 C03 A:SGH301 4.3 19.3 1.0 CZ2 P:TRP73 4.4 25.3 1.0 NZ A:LYS122 4.4 16.3 1.0 O A:HOH550 4.5 17.3 1.0 O A:HOH463 4.5 23.0 1.0 CE2 P:TRP73 4.6 24.9 1.0 C05 A:SGH301 4.7 22.6 1.0 CD A:LYS49 4.7 22.9 0.4 CZ A:PHE119 4.7 14.8 1.0 CE2 A:PHE119 4.8 17.6 1.0 CE A:LYS122 4.9 14.9 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