Fluorine in PDB 8bsp: Notum Inhibitor ARUK3006560

All present enzymatic activity of Notum Inhibitor ARUK3006560:
3.1.1.98;

The structure of Notum Inhibitor ARUK3006560, PDB code: 8bsp 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)	39.17 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.962, 71.771, 78.341, 90, 90, 90
R / Rfree (%)	18.8 / 20.6

The binding sites of Fluorine atom in the Notum Inhibitor ARUK3006560 (pdb code 8bsp). 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 Inhibitor ARUK3006560, PDB code: 8bsp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum Inhibitor ARUK3006560


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Inhibitor ARUK3006560 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:49.5 occ:1.00 F19 A:RD91605 0.0 49.5 1.0 C18 A:RD91605 1.4 51.3 1.0 F20 A:RD91605 2.2 52.6 1.0 F21 A:RD91605 2.3 64.5 1.0 C17 A:RD91605 2.4 47.2 1.0 C12 A:RD91605 2.9 46.6 1.0 C11 A:RD91605 2.9 44.2 1.0 CB A:PRO287 3.1 42.4 1.0 CG A:PRO287 3.4 46.2 1.0 C16 A:RD91605 3.7 45.9 1.0 CB A:PHE268 3.7 19.6 1.0 CE1 A:PHE320 3.8 19.8 1.0 CG A:PHE268 3.9 21.9 1.0 CZ A:PHE320 4.1 23.9 1.0 CD2 A:PHE268 4.2 24.0 1.0 C13 A:RD91605 4.3 47.5 1.0 C10 A:RD91605 4.4 45.1 1.0 CA A:PRO287 4.6 46.2 1.0 CD1 A:PHE268 4.6 28.0 1.0 CD A:PRO287 4.7 47.5 1.0 CD1 A:PHE320 4.8 20.4 1.0 C15 A:RD91605 4.8 44.4 1.0 CG2 A:VAL346 4.9 27.7 1.0 CE2 A:PHE268 5.0 25.7 1.0

Fluorine binding site 2 out of 3 in the Notum Inhibitor ARUK3006560


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Inhibitor ARUK3006560 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:52.6 occ:1.00 F20 A:RD91605 0.0 52.6 1.0 C18 A:RD91605 1.4 51.3 1.0 F21 A:RD91605 2.2 64.5 1.0 F19 A:RD91605 2.2 49.5 1.0 C17 A:RD91605 2.3 47.2 1.0 C16 A:RD91605 2.8 45.9 1.0 CE1 A:PHE320 3.0 19.8 1.0 CZ A:PHE320 3.3 23.9 1.0 CB A:PHE268 3.4 19.6 1.0 C12 A:RD91605 3.5 46.6 1.0 CD1 A:PHE320 3.5 20.4 1.0 CD2 A:PHE268 3.7 24.0 1.0 CG A:PHE268 3.9 21.9 1.0 O A:PHE319 3.9 19.9 1.0 CE2 A:PHE320 4.0 23.5 1.0 C15 A:RD91605 4.1 44.4 1.0 CG A:PHE320 4.2 18.2 1.0 O A:HOH1730 4.2 17.9 1.0 C11 A:RD91605 4.3 44.2 1.0 CD2 A:PHE320 4.3 21.0 1.0 C13 A:RD91605 4.6 47.5 1.0 CB A:PRO287 4.6 42.4 1.0 C A:PHE319 4.6 18.5 1.0 CA A:PHE268 4.7 17.1 1.0 CE2 A:PHE268 4.8 25.7 1.0 C14 A:RD91605 4.8 45.3 1.0 CA A:PHE320 4.9 16.0 1.0 CB A:PHE319 4.9 17.3 1.0 C A:PHE268 5.0 16.5 1.0

Fluorine binding site 3 out of 3 in the Notum Inhibitor ARUK3006560


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum Inhibitor ARUK3006560 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:64.5 occ:1.00 F21 A:RD91605 0.0 64.5 1.0 C18 A:RD91605 1.4 51.3 1.0 F20 A:RD91605 2.2 52.6 1.0 F19 A:RD91605 2.3 49.5 1.0 C17 A:RD91605 2.3 47.2 1.0 C16 A:RD91605 2.9 45.9 1.0 CB A:PRO287 3.0 42.4 1.0 CG1 A:ILE291 3.4 31.1 1.0 CZ A:PHE320 3.4 23.9 1.0 C12 A:RD91605 3.5 46.6 1.0 CE1 A:PHE320 3.9 19.8 1.0 CD1 A:ILE291 4.0 36.2 1.0 O A:PRO287 4.0 33.6 1.0 CA A:PRO287 4.0 46.2 1.0 CE2 A:PHE320 4.1 23.5 1.0 C A:PRO287 4.1 36.7 1.0 CG A:PRO287 4.2 46.2 1.0 C15 A:RD91605 4.2 44.4 1.0 C11 A:RD91605 4.2 44.2 1.0 CB A:ILE291 4.6 26.5 1.0 C13 A:RD91605 4.6 47.5 1.0 OH A:TYR129 4.6 39.1 1.0 CD1 A:PHE320 4.8 20.4 1.0 N A:THR288 4.8 37.2 1.0 C14 A:RD91605 4.9 45.3 1.0 CD2 A:PHE320 5.0 21.0 1.0

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