Fluorine in PDB 7pk3: NOTUM_ARUK3001185

All present enzymatic activity of NOTUM_ARUK3001185:
3.1.1.98;

The structure of NOTUM_ARUK3001185, PDB code: 7pk3 was solved by L.Vecchia, J.Hillier, 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)	52.82 / 1.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.068, 71.502, 78.358, 90, 90, 90
R / Rfree (%)	17.5 / 20.4

The structure of NOTUM_ARUK3001185 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the NOTUM_ARUK3001185 (pdb code 7pk3). 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_ARUK3001185, PDB code: 7pk3:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the NOTUM_ARUK3001185


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of NOTUM_ARUK3001185 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1604 b:26.5 occ:1.00 F13 A:7T01604 0.0 26.5 1.0 C12 A:7T01604 1.4 21.6 1.0 F14 A:7T01604 2.2 28.1 1.0 F15 A:7T01604 2.2 29.6 1.0 C11 A:7T01604 2.4 20.9 1.0 CL17 A:7T01604 2.7 32.7 1.0 C16 A:7T01604 2.9 20.3 1.0 CB A:PRO287 3.5 30.7 1.0 OH A:TYR129 3.5 32.3 1.0 C09 A:7T01604 3.5 22.1 1.0 CA A:PRO287 3.6 31.0 1.0 CG1 A:VAL346 4.0 25.3 1.0 C01 A:7T01604 4.2 21.9 1.0 CG2 A:VAL346 4.2 23.7 1.0 CL10 A:7T01604 4.2 29.7 1.0 O A:PRO287 4.3 31.2 1.0 CB A:VAL346 4.4 24.1 1.0 C A:PRO287 4.4 31.5 1.0 CZ A:TYR129 4.5 29.4 1.0 N A:PRO287 4.6 31.3 1.0 C08 A:7T01604 4.7 21.1 1.0 CE1 A:TYR129 4.7 27.1 1.0 O A:HOH1703 4.7 37.3 1.0 CD1 A:ILE291 4.8 29.0 1.0 CG A:PRO287 4.8 30.5 1.0 CG1 A:ILE291 4.8 29.0 1.0 CB A:ALA290 4.9 31.6 1.0 C07 A:7T01604 5.0 22.3 1.0

Fluorine binding site 2 out of 3 in the NOTUM_ARUK3001185


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of NOTUM_ARUK3001185 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1604 b:28.1 occ:1.00 F14 A:7T01604 0.0 28.1 1.0 C12 A:7T01604 1.3 21.6 1.0 F13 A:7T01604 2.2 26.5 1.0 F15 A:7T01604 2.2 29.6 1.0 C11 A:7T01604 2.4 20.9 1.0 C16 A:7T01604 3.1 20.3 1.0 CB A:PHE268 3.2 15.9 1.0 CG A:PHE268 3.2 16.3 1.0 CL17 A:7T01604 3.2 32.7 1.0 C09 A:7T01604 3.4 22.1 1.0 CB A:PRO287 3.5 30.7 1.0 CD1 A:PHE268 3.5 18.1 1.0 CD2 A:PHE268 3.9 17.1 1.0 CL10 A:7T01604 3.9 29.7 1.0 CG2 A:VAL346 4.1 23.7 1.0 CE1 A:PHE320 4.3 19.2 1.0 CE1 A:PHE268 4.3 18.8 1.0 CA A:PRO287 4.4 31.0 1.0 C01 A:7T01604 4.4 21.9 1.0 CG A:PRO287 4.6 30.5 1.0 CA A:PHE268 4.6 15.2 1.0 C08 A:7T01604 4.6 21.1 1.0 CE2 A:PHE268 4.6 17.5 1.0 O A:LEU269 4.8 18.8 1.0 CZ A:PHE320 4.8 19.6 1.0 OE1 A:GLN343 4.8 16.6 1.0 CZ A:PHE268 4.8 19.2 1.0 CG1 A:VAL346 4.9 25.3 1.0 CB A:VAL346 5.0 24.1 1.0

Fluorine binding site 3 out of 3 in the NOTUM_ARUK3001185


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of NOTUM_ARUK3001185 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1604 b:29.6 occ:1.00 F15 A:7T01604 0.0 29.6 1.0 C12 A:7T01604 1.4 21.6 1.0 F14 A:7T01604 2.2 28.1 1.0 F13 A:7T01604 2.2 26.5 1.0 C11 A:7T01604 2.4 20.9 1.0 CL10 A:7T01604 2.5 29.7 1.0 C09 A:7T01604 2.8 22.1 1.0 CZ A:PHE320 3.3 19.6 1.0 CE1 A:PHE320 3.3 19.2 1.0 CB A:PRO287 3.4 30.7 1.0 C16 A:7T01604 3.7 20.3 1.0 CG1 A:ILE291 3.8 29.0 1.0 O A:PRO287 3.8 31.2 1.0 CA A:PRO287 3.9 31.0 1.0 C A:PRO287 4.1 31.5 1.0 C08 A:7T01604 4.2 21.1 1.0 CD1 A:ILE291 4.2 29.0 1.0 CB A:PHE268 4.2 15.9 1.0 CE2 A:PHE320 4.3 19.0 1.0 CL17 A:7T01604 4.4 32.7 1.0 CD1 A:PHE320 4.4 19.3 1.0 CG A:PHE268 4.6 16.3 1.0 C01 A:7T01604 4.8 21.9 1.0 CD2 A:PHE268 4.8 17.1 1.0 CG A:PRO287 4.9 30.5 1.0

L.Vecchia, J.Hillier, Y.Zhao, P.Fish, E.Y.Jones. Notum Inhibitors To Be Published.