Fluorine in PDB 7bnj: Notum Riluzole

All present enzymatic activity of Notum Riluzole:
3.1.1.98;

The structure of Notum Riluzole, PDB code: 7bnj was solved by Y.Zhao, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.40 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.56, 72.02, 78.26, 90, 90, 90
R / Rfree (%)	16.4 / 19.7

The binding sites of Fluorine atom in the Notum Riluzole (pdb code 7bnj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Notum Riluzole, PDB code: 7bnj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum Riluzole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Riluzole within 5.0Å range: probe atom residue distance (Å) B Occ A:F612 b:77.5 occ:1.00 F1 A:657612 0.0 77.5 1.0 C7 A:657612 1.4 76.3 1.0 F2 A:657612 2.2 77.5 1.0 F3 A:657612 2.2 77.1 1.0 O1 A:657612 2.3 72.8 1.0 O2 A:SO4616 2.6 84.8 1.0 CD2 A:TRP128 2.9 42.9 1.0 O A:HOH703 3.0 29.0 1.0 CE3 A:TRP128 3.1 45.2 1.0 CE2 A:TRP128 3.1 44.1 1.0 CZ3 A:TRP128 3.3 47.1 1.0 CZ2 A:TRP128 3.4 45.9 1.0 CH2 A:TRP128 3.5 46.9 1.0 C6 A:657612 3.5 70.5 1.0 CG A:TRP128 3.5 36.2 1.0 OG A:SER232 3.6 27.4 0.7 NE1 A:TRP128 3.7 43.2 1.0 CD1 A:TRP128 3.9 40.8 1.0 CA A:TRP128 4.0 22.1 1.0 S A:SO4616 4.0 85.0 1.0 CB A:ALA342 4.1 22.5 1.0 N A:TRP128 4.1 22.9 1.0 C5 A:657612 4.3 69.8 1.0 CB A:TRP128 4.3 27.2 1.0 C1 A:657612 4.3 68.9 1.0 O4 A:SO4616 4.5 85.7 1.0 NE2 A:HIS389 4.6 36.9 1.0 O3 A:SO4616 4.8 85.5 1.0 CZ A:PHE268 4.8 27.6 1.0 O1 A:SO4616 4.9 85.2 1.0 CB A:SER232 4.9 23.0 0.7 CB A:SER232 4.9 21.4 0.3

Fluorine binding site 2 out of 3 in the Notum Riluzole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Riluzole within 5.0Å range: probe atom residue distance (Å) B Occ A:F612 b:77.5 occ:1.00 F2 A:657612 0.0 77.5 1.0 C7 A:657612 1.4 76.3 1.0 F1 A:657612 2.2 77.5 1.0 F3 A:657612 2.2 77.1 1.0 O1 A:657612 2.2 72.8 1.0 C6 A:657612 2.6 70.5 1.0 OG A:SER232 2.9 27.4 0.7 CZ A:PHE268 3.0 27.6 1.0 C1 A:657612 3.0 68.9 1.0 O A:HOH703 3.3 29.0 1.0 C5 A:657612 3.5 69.8 1.0 CE2 A:PHE268 3.6 26.1 1.0 O2 A:SO4616 3.8 84.8 1.0 CE1 A:PHE268 3.9 29.4 1.0 N A:ALA233 4.0 18.9 1.0 C2 A:657612 4.1 68.5 1.0 CB A:SER232 4.1 23.0 0.7 CB A:SER232 4.1 21.4 0.3 C A:SER232 4.2 19.8 0.3 C A:SER232 4.2 20.4 0.7 CB A:ALA342 4.2 22.5 1.0 CA A:SER232 4.3 19.7 0.3 CA A:SER232 4.3 20.0 0.7 CE1 A:HIS389 4.4 35.8 1.0 C4 A:657612 4.5 68.4 1.0 NE2 A:HIS389 4.5 36.9 1.0 CA A:ALA233 4.7 17.7 1.0 O A:SER265 4.7 20.6 1.0 C3 A:657612 4.7 67.7 1.0 OG A:SER232 4.7 23.1 0.3 O A:SER232 4.8 19.8 0.3 CE3 A:TRP128 4.8 45.2 1.0 O A:SER232 4.8 20.0 0.7 CZ3 A:TRP128 4.9 47.1 1.0 CD2 A:PHE268 4.9 24.5 1.0

Fluorine binding site 3 out of 3 in the Notum Riluzole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum Riluzole within 5.0Å range: probe atom residue distance (Å) B Occ A:F612 b:77.1 occ:1.00 F3 A:657612 0.0 77.1 1.0 C7 A:657612 1.4 76.3 1.0 F1 A:657612 2.2 77.5 1.0 F2 A:657612 2.2 77.5 1.0 O1 A:657612 2.3 72.8 1.0 C6 A:657612 2.8 70.5 1.0 C5 A:657612 2.9 69.8 1.0 CZ3 A:TRP128 3.0 47.1 1.0 CH2 A:TRP128 3.3 46.9 1.0 CE3 A:TRP128 3.4 45.2 1.0 CZ A:PHE268 3.5 27.6 1.0 CB A:ALA342 3.6 22.5 1.0 CE1 A:PHE268 3.7 29.4 1.0 C1 A:657612 3.9 68.9 1.0 CZ2 A:TRP128 4.0 45.9 1.0 CD2 A:TRP128 4.1 42.9 1.0 C4 A:657612 4.1 68.4 1.0 CE2 A:TRP128 4.3 44.1 1.0 CE2 A:PHE268 4.4 26.1 1.0 O2 A:SO4616 4.7 84.8 1.0 CG1 A:VAL346 4.7 29.1 1.0 CD1 A:PHE268 4.7 27.8 1.0 CA A:ALA342 4.7 20.8 1.0 O A:ALA342 4.8 23.4 1.0 OG A:SER232 4.8 27.4 0.7 C A:ALA342 4.9 20.8 1.0 O A:HOH703 4.9 29.0 1.0 C2 A:657612 4.9 68.5 1.0 C3 A:657612 4.9 67.7 1.0

Y.Zhao, E.Y.Jones. Notum Inhibitor To Be Published.