Fluorine in PDB 8bsr: Notum Inhibitor ARUK3006562

All present enzymatic activity of Notum Inhibitor ARUK3006562:
3.1.1.98;

The structure of Notum Inhibitor ARUK3006562, PDB code: 8bsr 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)	46.07 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.065, 71.808, 78.436, 90, 90, 90
R / Rfree (%)	19.9 / 20.6

The structure of Notum Inhibitor ARUK3006562 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Notum Inhibitor ARUK3006562 (pdb code 8bsr). 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 ARUK3006562, PDB code: 8bsr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum Inhibitor ARUK3006562


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Inhibitor ARUK3006562 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:40.8 occ:1.00 F20 A:RCU1605 0.0 40.8 1.0 C19 A:RCU1605 1.4 39.2 1.0 F22 A:RCU1605 2.2 41.0 1.0 F21 A:RCU1605 2.2 47.9 1.0 CL23 A:RCU1605 2.3 43.0 1.0 C18 A:RCU1605 2.4 37.4 1.0 C17 A:RCU1605 2.7 37.8 1.0 CD2 A:PHE268 3.7 21.4 1.0 C13 A:RCU1605 3.7 35.7 1.0 CZ A:PHE320 3.8 20.4 1.0 CE1 A:PHE320 3.8 19.8 1.0 CB A:PHE268 3.9 17.4 1.0 CG A:PHE268 4.1 21.3 1.0 C16 A:RCU1605 4.1 34.8 1.0 O A:PHE319 4.2 18.4 1.0 CD1 A:PHE320 4.4 20.2 1.0 CE2 A:PHE320 4.4 21.1 1.0 CB A:PRO287 4.4 38.5 1.0 CE2 A:PHE268 4.6 23.7 1.0 C12 A:RCU1605 4.6 33.7 1.0 O A:HOH1738 4.7 16.9 1.0 CG1 A:ILE291 4.7 30.5 1.0 C14 A:RCU1605 4.8 38.1 1.0 CB A:PHE319 4.9 18.7 1.0 CD2 A:PHE320 4.9 19.5 1.0 C A:PHE319 4.9 17.1 1.0 CG A:PHE320 4.9 17.8 1.0 C15 A:RCU1605 5.0 35.8 1.0 CG A:PRO287 5.0 41.0 1.0

Fluorine binding site 2 out of 3 in the Notum Inhibitor ARUK3006562


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Inhibitor ARUK3006562 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:47.9 occ:1.00 F21 A:RCU1605 0.0 47.9 1.0 C19 A:RCU1605 1.4 39.2 1.0 F22 A:RCU1605 2.2 41.0 1.0 F20 A:RCU1605 2.2 40.8 1.0 C18 A:RCU1605 2.4 37.4 1.0 C13 A:RCU1605 3.2 35.7 1.0 C17 A:RCU1605 3.2 37.8 1.0 CD1 A:ILE291 3.3 31.8 1.0 CG1 A:ILE291 3.3 30.5 1.0 CL23 A:RCU1605 3.6 43.0 1.0 C12 A:RCU1605 3.6 33.7 1.0 CE2 A:TYR129 3.9 27.7 1.0 OH A:TYR129 4.3 35.6 1.0 CZ A:TYR129 4.4 32.2 1.0 C14 A:RCU1605 4.4 38.1 1.0 CB A:PRO287 4.4 38.5 1.0 C16 A:RCU1605 4.5 34.8 1.0 CD2 A:TYR129 4.7 25.7 1.0 CB A:ILE291 4.7 29.3 1.0 CD2 A:PHE319 4.8 19.9 1.0 C11 A:RCU1605 4.8 35.0 1.0 CB A:PHE319 4.9 18.7 1.0 C15 A:RCU1605 4.9 35.8 1.0

Fluorine binding site 3 out of 3 in the Notum Inhibitor ARUK3006562


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum Inhibitor ARUK3006562 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1605 b:41.0 occ:1.00 F22 A:RCU1605 0.0 41.0 1.0 C19 A:RCU1605 1.4 39.2 1.0 F20 A:RCU1605 2.2 40.8 1.0 F21 A:RCU1605 2.2 47.9 1.0 C18 A:RCU1605 2.4 37.4 1.0 C13 A:RCU1605 2.9 35.7 1.0 C12 A:RCU1605 3.0 33.7 1.0 C17 A:RCU1605 3.5 37.8 1.0 CD2 A:PHE268 3.6 21.4 1.0 OG1 A:THR236 3.6 17.6 1.0 CG2 A:THR236 3.8 17.1 1.0 O A:PHE319 3.9 18.4 1.0 CE2 A:PHE268 4.0 23.7 1.0 CL23 A:RCU1605 4.1 43.0 1.0 CB A:THR236 4.2 15.2 1.0 C14 A:RCU1605 4.2 38.1 1.0 CG1 A:VAL187 4.5 18.4 1.0 C11 A:RCU1605 4.5 35.0 1.0 CB A:PHE319 4.6 18.7 1.0 O A:HOH1738 4.6 16.9 1.0 CG A:PHE268 4.6 21.3 1.0 CD2 A:PHE319 4.7 19.9 1.0 C16 A:RCU1605 4.7 34.8 1.0 C A:PHE319 4.9 17.1 1.0 CD1 A:ILE291 4.9 31.8 1.0 N10 A:RCU1605 5.0 35.1 1.0 C15 A:RCU1605 5.0 35.8 1.0

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