Fluorine in PDB 8bt2: Notum Inhibitor ARUK3004876

All present enzymatic activity of Notum Inhibitor ARUK3004876:
3.1.1.98;

The structure of Notum Inhibitor ARUK3004876, PDB code: 8bt2 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)	52.80 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.036, 71.472, 78.341, 90, 90, 90
R / Rfree (%)	19.8 / 22.3

The structure of Notum Inhibitor ARUK3004876 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Notum Inhibitor ARUK3004876 (pdb code 8bt2). 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 ARUK3004876, PDB code: 8bt2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum Inhibitor ARUK3004876


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Inhibitor ARUK3004876 within 5.0Å range: probe atom residue distance (Å) B Occ A:F512 b:34.5 occ:1.00 F14 A:RG0512 0.0 34.5 1.0 C13 A:RG0512 1.4 24.3 1.0 F15 A:RG0512 2.2 31.7 1.0 F16 A:RG0512 2.2 34.6 1.0 C12 A:RG0512 2.4 22.7 1.0 C11 A:RG0512 3.0 29.1 1.0 CB A:PHE268 3.0 19.6 1.0 CL17 A:RG0512 3.1 30.4 1.0 CE1 A:PHE320 3.3 17.1 1.0 CG A:PHE268 3.4 15.8 1.0 C07 A:RG0512 3.4 22.2 1.0 CD2 A:PHE268 3.7 17.9 1.0 CZ A:PHE320 3.8 26.0 1.0 CB A:PRO287 3.9 33.2 1.0 CD1 A:PHE320 4.0 21.0 1.0 C06 A:RG0512 4.1 24.3 1.0 CD1 A:PHE268 4.3 21.3 1.0 C10 A:RG0512 4.3 25.6 1.0 CA A:PHE268 4.5 16.7 1.0 C08 A:RG0512 4.6 24.5 1.0 CA A:PRO287 4.6 32.6 1.0 CG A:PRO287 4.7 33.6 1.0 CE2 A:PHE268 4.7 17.1 1.0 CE2 A:PHE320 4.8 19.3 1.0 C A:PHE268 4.8 20.1 1.0 CG A:PHE320 5.0 18.6 1.0 C09 A:RG0512 5.0 25.7 1.0

Fluorine binding site 2 out of 3 in the Notum Inhibitor ARUK3004876


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Inhibitor ARUK3004876 within 5.0Å range: probe atom residue distance (Å) B Occ A:F512 b:31.7 occ:1.00 F15 A:RG0512 0.0 31.7 1.0 C13 A:RG0512 1.4 24.3 1.0 F16 A:RG0512 2.2 34.6 1.0 F14 A:RG0512 2.2 34.5 1.0 C12 A:RG0512 2.4 22.7 1.0 CL17 A:RG0512 2.7 30.4 1.0 C11 A:RG0512 2.8 29.1 1.0 CG1 A:ILE291 3.1 26.5 1.0 CD1 A:ILE291 3.4 23.2 1.0 C07 A:RG0512 3.5 22.2 1.0 O A:PRO287 3.6 34.6 1.0 CZ A:PHE320 3.9 26.0 1.0 CA A:PRO287 3.9 32.6 1.0 CB A:PRO287 4.0 33.2 1.0 C A:PRO287 4.1 32.8 1.0 C10 A:RG0512 4.2 25.6 1.0 CE1 A:PHE320 4.2 17.1 1.0 C06 A:RG0512 4.3 24.3 1.0 OH A:TYR129 4.4 30.4 1.0 CB A:ILE291 4.6 31.7 1.0 CE2 A:PHE320 4.6 19.3 1.0 C08 A:RG0512 4.7 24.5 1.0 C09 A:RG0512 4.9 25.7 1.0

Fluorine binding site 3 out of 3 in the Notum Inhibitor ARUK3004876


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum Inhibitor ARUK3004876 within 5.0Å range: probe atom residue distance (Å) B Occ A:F512 b:34.6 occ:1.00 F16 A:RG0512 0.0 34.6 1.0 C13 A:RG0512 1.4 24.3 1.0 F15 A:RG0512 2.2 31.7 1.0 F14 A:RG0512 2.2 34.5 1.0 C12 A:RG0512 2.4 22.7 1.0 C07 A:RG0512 2.9 22.2 1.0 C06 A:RG0512 2.9 24.3 1.0 CB A:PRO287 3.4 33.2 1.0 CA A:PRO287 3.6 32.6 1.0 C11 A:RG0512 3.7 29.1 1.0 CG A:PRO287 3.8 33.6 1.0 OH A:TYR129 4.1 30.4 1.0 CG2 A:VAL346 4.2 24.8 1.0 CG1 A:VAL346 4.3 26.5 1.0 C08 A:RG0512 4.3 24.5 1.0 CL17 A:RG0512 4.4 30.4 1.0 C05 A:RG0512 4.4 22.7 1.0 CB A:VAL346 4.5 21.5 1.0 O A:PRO287 4.6 34.6 1.0 C A:PRO287 4.6 32.8 1.0 N A:PRO287 4.6 37.9 1.0 CG A:PHE268 4.6 15.8 1.0 CB A:PHE268 4.6 19.6 1.0 CE1 A:PHE320 4.8 17.1 1.0 CD A:PRO287 4.8 35.9 1.0 C10 A:RG0512 4.9 25.6 1.0 CD1 A:PHE268 4.9 21.3 1.0 CZ A:PHE320 5.0 26.0 1.0 CD2 A:PHE268 5.0 17.9 1.0 N04 A:RG0512 5.0 22.6 1.0

Y.Zhao, E.Y.Jones, P.Fish. Notum Inhibitor ARUK3004876 To Be Published.