Fluorine in PDB 7pkv: NOTUM_INHIBITOR ARUK3000223

All present enzymatic activity of NOTUM_INHIBITOR ARUK3000223:
3.1.1.98;

The structure of NOTUM_INHIBITOR ARUK3000223, PDB code: 7pkv was solved by R.Ruza, Y.Zhao, P.Fish, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.80 / 1.68
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.24, 71.91, 78.53, 90, 90, 90
R / Rfree (%)	20.4 / 22.7

The structure of NOTUM_INHIBITOR ARUK3000223 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the NOTUM_INHIBITOR ARUK3000223 (pdb code 7pkv). 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 ARUK3000223, PDB code: 7pkv:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the NOTUM_INHIBITOR ARUK3000223


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of NOTUM_INHIBITOR ARUK3000223 within 5.0Å range: probe atom residue distance (Å) B Occ A:F507 b:32.9 occ:1.00 F A:63Z507 0.0 32.9 1.0 C2 A:63Z507 1.3 37.0 1.0 F2 A:63Z507 2.1 36.0 1.0 F1 A:63Z507 2.1 43.9 1.0 C1 A:63Z507 2.3 30.2 1.0 C A:63Z507 3.0 34.0 1.0 CL A:63Z507 3.0 35.9 1.0 CB A:PHE268 3.3 23.0 1.0 C3 A:63Z507 3.4 34.1 1.0 CG A:PHE268 3.6 25.5 1.0 CE1 A:PHE320 3.6 24.4 1.0 CZ A:PHE320 3.9 26.0 1.0 CD1 A:PHE268 4.1 30.5 1.0 CD2 A:PHE268 4.1 25.7 1.0 C9 A:63Z507 4.3 34.1 1.0 CB A:PRO287 4.5 53.7 1.0 CD1 A:PHE320 4.6 23.8 1.0 C4 A:63Z507 4.6 31.9 1.0 CG2 A:VAL346 4.8 29.5 1.0 CA A:PHE268 4.8 24.4 1.0 O A:LEU269 4.8 24.9 1.0 C8 A:63Z507 5.0 34.8 1.0 CE1 A:PHE268 5.0 28.8 1.0 CE2 A:PHE268 5.0 28.2 1.0

Fluorine binding site 2 out of 3 in the NOTUM_INHIBITOR ARUK3000223


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of NOTUM_INHIBITOR ARUK3000223 within 5.0Å range: probe atom residue distance (Å) B Occ A:F507 b:43.9 occ:1.00 F1 A:63Z507 0.0 43.9 1.0 C2 A:63Z507 1.3 37.0 1.0 F2 A:63Z507 2.1 36.0 1.0 F A:63Z507 2.1 32.9 1.0 C1 A:63Z507 2.4 30.2 1.0 C3 A:63Z507 2.7 34.1 1.0 CG1 A:VAL346 3.4 32.3 1.0 C A:63Z507 3.7 34.0 1.0 CG2 A:VAL346 3.8 29.5 1.0 OH A:TYR129 3.8 39.8 1.0 CB A:VAL346 3.9 28.9 1.0 C4 A:63Z507 4.1 31.9 1.0 CB A:PRO287 4.3 53.7 1.0 CL A:63Z507 4.4 35.9 1.0 CA A:PRO287 4.6 67.5 1.0 CD1 A:PHE268 4.7 30.5 1.0 CZ3 A:TRP128 4.7 32.2 1.0 CG A:PHE268 4.7 25.5 1.0 C9 A:63Z507 4.8 34.1 1.0 CZ A:TYR129 4.9 33.4 1.0 CG A:PRO287 4.9 48.8 1.0 N A:63Z507 5.0 31.5 1.0 C8 A:63Z507 5.0 34.8 1.0 CB A:PHE268 5.0 23.0 1.0

Fluorine binding site 3 out of 3 in the NOTUM_INHIBITOR ARUK3000223


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of NOTUM_INHIBITOR ARUK3000223 within 5.0Å range: probe atom residue distance (Å) B Occ A:F507 b:36.0 occ:1.00 F2 A:63Z507 0.0 36.0 1.0 C2 A:63Z507 1.3 37.0 1.0 F A:63Z507 2.1 32.9 1.0 F1 A:63Z507 2.1 43.9 1.0 C1 A:63Z507 2.4 30.2 1.0 C A:63Z507 3.0 34.0 1.0 CL A:63Z507 3.1 35.9 1.0 C3 A:63Z507 3.4 34.1 1.0 O A:PRO287 3.6 47.1 1.0 CG1 A:ILE291 3.8 36.6 1.0 OH A:TYR129 3.8 39.8 1.0 CA A:PRO287 3.9 67.5 1.0 CB A:PRO287 4.0 53.7 1.0 CD1 A:ILE291 4.0 33.1 1.0 C A:PRO287 4.0 48.9 1.0 CZ A:PHE320 4.2 26.0 1.0 C9 A:63Z507 4.3 34.1 1.0 CE1 A:PHE320 4.5 24.4 1.0 C4 A:63Z507 4.6 31.9 1.0 CZ A:TYR129 4.7 33.4 1.0 C8 A:63Z507 4.9 34.8 1.0 CE2 A:TYR129 5.0 34.5 1.0

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