Fluorine in PDB 8bsq: Notum Inhibitor ARUK3006561

All present enzymatic activity of Notum Inhibitor ARUK3006561:
3.1.1.98;

The structure of Notum Inhibitor ARUK3006561, PDB code: 8bsq 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)	39.73 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.076, 71.795, 78.447, 90, 90, 90
R / Rfree (%)	19.3 / 20

The binding sites of Fluorine atom in the Notum Inhibitor ARUK3006561 (pdb code 8bsq). 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 ARUK3006561, PDB code: 8bsq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum Inhibitor ARUK3006561


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Inhibitor ARUK3006561 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:56.5 occ:1.00 F20 A:RDO1605 0.0 56.5 1.0 C19 A:RDO1605 1.4 44.5 1.0 F21 A:RDO1605 2.2 39.9 1.0 F22 A:RDO1605 2.2 43.6 1.0 C18 A:RDO1605 2.3 41.3 1.0 CB A:PRO287 2.9 44.9 1.0 CD1 A:ILE291 2.9 33.2 1.0 C17 A:RDO1605 3.0 37.4 1.0 C13 A:RDO1605 3.3 44.5 1.0 CA A:PRO287 3.6 46.4 1.0 CG1 A:ILE291 3.8 29.1 1.0 C12 A:RDO1605 3.9 41.1 1.0 CZ A:PHE320 4.0 21.7 1.0 O A:PRO287 4.0 38.5 1.0 C A:PRO287 4.0 39.9 1.0 CG A:PRO287 4.2 46.0 1.0 OH A:TYR129 4.2 35.5 1.0 C16 A:RDO1605 4.2 41.7 1.0 CE1 A:PHE320 4.4 21.1 1.0 C14 A:RDO1605 4.4 44.2 1.0 CE2 A:PHE320 4.7 21.9 1.0 CE2 A:TYR129 4.8 28.5 1.0 C15 A:RDO1605 4.8 40.1 1.0 CZ A:TYR129 4.9 31.5 1.0 N A:PRO287 4.9 49.1 1.0 CB A:ILE291 5.0 26.6 1.0

Fluorine binding site 2 out of 3 in the Notum Inhibitor ARUK3006561


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Inhibitor ARUK3006561 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:39.9 occ:1.00 F21 A:RDO1605 0.0 39.9 1.0 C19 A:RDO1605 1.4 44.5 1.0 F20 A:RDO1605 2.2 56.5 1.0 F22 A:RDO1605 2.2 43.6 1.0 C18 A:RDO1605 2.4 41.3 1.0 C13 A:RDO1605 2.9 44.5 1.0 C12 A:RDO1605 3.0 41.1 1.0 CB A:PRO287 3.2 44.9 1.0 CB A:PHE268 3.5 18.7 1.0 C17 A:RDO1605 3.7 37.4 1.0 CG A:PHE268 3.7 19.6 1.0 CG A:PRO287 3.7 46.0 1.0 CD2 A:PHE268 4.0 21.1 1.0 CE1 A:PHE320 4.0 21.1 1.0 C14 A:RDO1605 4.3 44.2 1.0 CZ A:PHE320 4.3 21.7 1.0 CD1 A:PHE268 4.3 26.5 1.0 C11 A:RDO1605 4.4 43.6 1.0 CA A:PRO287 4.5 46.4 1.0 CG2 A:VAL346 4.7 27.2 1.0 CE2 A:PHE268 4.8 24.6 1.0 C16 A:RDO1605 4.8 41.7 1.0 CD A:PRO287 4.9 46.5 1.0 CD1 A:ILE291 4.9 33.2 1.0 CD1 A:PHE320 5.0 20.4 1.0

Fluorine binding site 3 out of 3 in the Notum Inhibitor ARUK3006561


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum Inhibitor ARUK3006561 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:43.6 occ:1.00 F22 A:RDO1605 0.0 43.6 1.0 C19 A:RDO1605 1.4 44.5 1.0 F20 A:RDO1605 2.2 56.5 1.0 F21 A:RDO1605 2.2 39.9 1.0 C18 A:RDO1605 2.3 41.3 1.0 C17 A:RDO1605 2.7 37.4 1.0 CE1 A:PHE320 3.1 21.1 1.0 CZ A:PHE320 3.2 21.7 1.0 C13 A:RDO1605 3.6 44.5 1.0 CB A:PHE268 3.7 18.7 1.0 CD1 A:ILE291 3.7 33.2 1.0 CD1 A:PHE320 3.7 20.4 1.0 CE2 A:PHE320 3.9 21.9 1.0 CD2 A:PHE268 3.9 21.1 1.0 C16 A:RDO1605 4.0 41.7 1.0 CG A:PHE268 4.1 19.6 1.0 O A:PHE319 4.1 19.0 1.0 CB A:PRO287 4.2 44.9 1.0 CG A:PHE320 4.3 17.3 1.0 CD2 A:PHE320 4.3 19.9 1.0 C12 A:RDO1605 4.5 41.1 1.0 O A:HOH1732 4.6 17.7 1.0 C14 A:RDO1605 4.7 44.2 1.0 C A:PHE319 4.7 17.9 1.0 C15 A:RDO1605 4.9 40.1 1.0 CB A:PHE319 4.9 19.0 1.0 CE2 A:PHE268 5.0 24.6 1.0 CA A:PHE268 5.0 16.4 1.0

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