Fluorine in PDB 7az2: 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014

All present enzymatic activity of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014:
5.2.1.8;

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014, PDB code: 7az2 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)	66.24 / 1.08
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.142, 112.024, 62.456, 90, 90, 90
R / Rfree (%)	18.5 / 19.7

The structure of 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014 also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014 (pdb code 7az2). 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 LVD1014, PDB code: 7az2:
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 LVD1014


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 LVD1014 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.5 occ:1.00 F19 A:SFW301 0.0 45.5 1.0 C18 A:SFW301 1.4 45.3 1.0 F21 A:SFW301 2.2 48.3 1.0 F20 A:SFW301 2.2 47.5 1.0 C17 A:SFW301 2.4 36.5 1.0 N06 A:SFW301 2.8 40.0 1.0 C05 A:SFW301 2.9 35.5 1.0 CZ2 P:TRP128 3.0 33.3 1.0 O P:HOH214 3.1 49.4 1.0 C16 A:SFW301 3.1 42.3 1.0 CH2 P:TRP128 3.2 34.3 1.0 C07 A:SFW301 3.3 42.7 1.0 C22 A:SFW301 3.5 31.2 1.0 C15 A:SFW301 3.8 44.2 1.0 N14 A:SFW301 3.9 44.0 1.0 C08 A:SFW301 4.0 45.2 1.0 CE2 P:TRP128 4.1 32.1 1.0 C04 A:SFW301 4.2 30.1 1.0 OD1 A:ASN42 4.3 36.0 1.0 O P:HOH217 4.3 39.0 1.0 CZ3 P:TRP128 4.4 33.5 1.0 C09 A:SFW301 4.5 45.1 1.0 CG A:ASN42 4.6 31.7 1.0 C02 A:SFW301 4.7 25.7 1.0 C13 A:SFW301 4.8 48.6 1.0 NE1 P:TRP128 4.8 29.9 1.0 ND2 A:ASN42 4.8 37.6 1.0 C03 A:SFW301 5.0 28.1 1.0

Fluorine binding site 2 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014


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 LVD1014 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:47.5 occ:1.00 F20 A:SFW301 0.0 47.5 1.0 C18 A:SFW301 1.4 45.3 1.0 F21 A:SFW301 2.2 48.3 1.0 F19 A:SFW301 2.2 45.5 1.0 C17 A:SFW301 2.4 36.5 1.0 C22 A:SFW301 2.7 31.2 1.0 CH2 P:TRP128 3.1 34.3 1.0 OD1 A:ASN42 3.4 36.0 1.0 O A:HOH420 3.4 35.9 1.0 CZ2 P:TRP128 3.6 33.3 1.0 CZ3 P:TRP128 3.6 33.5 1.0 C05 A:SFW301 3.7 35.5 1.0 C02 A:SFW301 4.0 25.7 1.0 CG A:ASN42 4.1 31.7 1.0 N06 A:SFW301 4.3 40.0 1.0 CE2 P:TRP128 4.5 32.1 1.0 CB A:ASN42 4.5 15.9 1.0 CE3 P:TRP128 4.6 31.7 1.0 CE2 A:PHE119 4.7 19.1 1.0 CA A:ASN42 4.7 14.1 1.0 O P:HOH214 4.7 49.4 1.0 C04 A:SFW301 4.8 30.1 1.0 OG A:SER45 4.8 21.1 1.0 C07 A:SFW301 4.8 42.7 1.0 ND2 A:ASN42 4.9 37.6 1.0 CZ A:PHE119 4.9 16.5 1.0 C09 A:SFW301 4.9 45.1 1.0 C03 A:SFW301 4.9 28.1 1.0 CG2 A:VAL46 4.9 22.5 1.0 CD2 P:TRP128 4.9 29.7 1.0 C01 A:SFW301 4.9 20.9 1.0 CB A:SER45 5.0 16.3 1.0 O A:ASN42 5.0 13.9 1.0 C08 A:SFW301 5.0 45.2 1.0 C16 A:SFW301 5.0 42.3 1.0

Fluorine binding site 3 out of 3 in the 14-3-3 Sigma with PIN1 Binding Site PS72 and Covalently Bound LVD1014


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 LVD1014 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:48.3 occ:1.00 F21 A:SFW301 0.0 48.3 1.0 C18 A:SFW301 1.4 45.3 1.0 F20 A:SFW301 2.2 47.5 1.0 F19 A:SFW301 2.2 45.5 1.0 OD1 A:ASN42 2.4 36.0 1.0 C17 A:SFW301 2.4 36.5 1.0 C08 A:SFW301 3.0 45.2 1.0 CG A:ASN42 3.0 31.7 1.0 C09 A:SFW301 3.0 45.1 1.0 C05 A:SFW301 3.1 35.5 1.0 C07 A:SFW301 3.2 42.7 1.0 N06 A:SFW301 3.3 40.0 1.0 C22 A:SFW301 3.3 31.2 1.0 ND2 A:ASN42 3.3 37.6 1.0 C13 A:SFW301 3.6 48.6 1.0 C10 A:SFW301 3.7 47.0 1.0 CB A:ASN42 4.1 15.9 1.0 C12 A:SFW301 4.2 50.4 1.0 N14 A:SFW301 4.2 44.0 1.0 C11 A:SFW301 4.3 49.5 1.0 C16 A:SFW301 4.3 42.3 1.0 CE2 A:PHE119 4.3 19.1 1.0 C04 A:SFW301 4.4 30.1 1.0 O A:HOH514 4.5 37.3 1.0 C02 A:SFW301 4.5 25.7 1.0 CA A:ASN42 4.8 14.1 1.0 C15 A:SFW301 4.8 44.2 1.0 CZ2 P:TRP128 4.8 33.3 1.0 CH2 P:TRP128 4.8 34.3 1.0 C03 A:SFW301 4.9 28.1 1.0 CZ A:PHE119 5.0 16.5 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