Fluorine in PDB 8bt0: Notum Inhibitor ARUK3005518

All present enzymatic activity of Notum Inhibitor ARUK3005518:
3.1.1.98;

The structure of Notum Inhibitor ARUK3005518, PDB code: 8bt0 was solved by Y.Zhao, E.Y.Jones, P.Fish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.75 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.851, 71.54, 78.103, 90, 90, 90
R / Rfree (%)	18.9 / 21.5

The binding sites of Fluorine atom in the Notum Inhibitor ARUK3005518 (pdb code 8bt0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Notum Inhibitor ARUK3005518, PDB code: 8bt0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Notum Inhibitor ARUK3005518


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Inhibitor ARUK3005518 within 5.0Å range: probe atom residue distance (Å) B Occ A:F512 b:42.6 occ:1.00 F01 A:RGO512 0.0 42.6 1.0 C02 A:RGO512 1.4 41.4 1.0 F03 A:RGO512 2.3 41.0 1.0 C14 A:RGO512 2.3 34.8 1.0 C04 A:RGO512 2.5 40.1 1.0 CE3 A:TRP128 2.7 44.4 1.0 CD2 A:TRP128 3.0 40.3 1.0 N13 A:RGO512 3.0 37.2 1.0 C05 A:RGO512 3.1 40.4 1.0 O15 A:RGO512 3.1 48.1 1.0 CZ3 A:TRP128 3.2 51.1 1.0 CA A:TRP128 3.3 21.1 1.0 O A:HOH601 3.4 22.7 1.0 CG A:TRP128 3.6 30.2 1.0 CE2 A:TRP128 3.8 44.6 1.0 N A:TRP128 3.8 22.3 1.0 CH2 A:TRP128 4.0 47.0 1.0 CB A:TRP128 4.0 24.6 1.0 CE2 A:TYR129 4.1 24.7 1.0 CZ2 A:TRP128 4.2 41.1 1.0 C A:TRP128 4.3 18.1 1.0 CD2 A:TYR129 4.3 23.5 1.0 C12 A:RGO512 4.5 31.9 1.0 CD1 A:TRP128 4.5 35.7 1.0 NE1 A:TRP128 4.6 33.6 1.0 OG A:SER232 4.6 33.0 1.0 C06 A:RGO512 4.6 29.6 1.0 O A:TRP128 4.7 18.3 1.0

Fluorine binding site 2 out of 2 in the Notum Inhibitor ARUK3005518


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Inhibitor ARUK3005518 within 5.0Å range: probe atom residue distance (Å) B Occ A:F512 b:41.0 occ:1.00 F03 A:RGO512 0.0 41.0 1.0 C02 A:RGO512 1.4 41.4 1.0 F01 A:RGO512 2.3 42.6 1.0 C04 A:RGO512 2.4 40.1 1.0 C14 A:RGO512 2.4 34.8 1.0 O15 A:RGO512 3.0 48.1 1.0 OG A:SER232 3.1 33.0 1.0 O A:HOH601 3.2 22.7 1.0 N13 A:RGO512 3.4 37.2 1.0 C05 A:RGO512 3.6 40.4 1.0 CB A:ALA342 3.6 22.7 1.0 CZ A:PHE268 3.7 25.7 1.0 CE1 A:HIS389 4.2 33.0 1.0 NE2 A:HIS389 4.2 35.6 1.0 CE2 A:PHE268 4.3 21.2 1.0 CD2 A:TRP128 4.4 40.3 1.0 CE3 A:TRP128 4.4 44.4 1.0 CB A:SER232 4.4 20.7 1.0 CZ3 A:TRP128 4.4 51.1 1.0 CE2 A:TRP128 4.4 44.6 1.0 CE1 A:PHE268 4.4 24.5 1.0 CH2 A:TRP128 4.5 47.0 1.0 CZ2 A:TRP128 4.5 41.1 1.0 N A:ALA233 4.5 14.8 1.0 C06 A:RGO512 4.7 29.6 1.0 CA A:SER232 4.8 15.4 1.0 C12 A:RGO512 4.8 31.9 1.0 C A:SER232 4.8 18.1 1.0 N A:TRP128 4.9 22.3 1.0 CG A:TRP128 4.9 30.2 1.0

Y.Zhao, E.Y.Jones, P.Fish. Notum Inhibitor ARUK3005518 To Be Published.