Fluorine in PDB 7b3h: Notum Complex with ARUK3003909

All present enzymatic activity of Notum Complex with ARUK3003909:
3.1.1.98;

The structure of Notum Complex with ARUK3003909, PDB code: 7b3h 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)	46.01 / 1.28
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.313, 72.909, 77.993, 90, 90, 90
R / Rfree (%)	19.5 / 20.4

The binding sites of Fluorine atom in the Notum Complex with ARUK3003909 (pdb code 7b3h). 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 Complex with ARUK3003909, PDB code: 7b3h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum Complex with ARUK3003909


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum Complex with ARUK3003909 within 5.0Å range: probe atom residue distance (Å) B Occ A:F507 b:25.4 occ:1.00 F01 A:SSW507 0.0 25.4 1.0 C02 A:SSW507 1.4 28.5 1.0 F04 A:SSW507 2.2 27.7 1.0 F03 A:SSW507 2.3 29.5 1.0 O05 A:SSW507 2.3 25.4 1.0 C06 A:SSW507 2.7 21.6 1.0 C07 A:SSW507 3.0 19.3 1.0 CB A:PHE268 3.3 14.5 1.0 CE1 A:PHE320 3.4 16.1 1.0 C11 A:SSW507 3.6 21.8 1.0 CG A:PHE268 3.6 14.5 1.0 CZ A:PHE320 3.8 17.9 1.0 CD2 A:PHE268 4.1 15.4 1.0 C08 A:SSW507 4.1 19.2 1.0 CD1 A:PHE268 4.4 18.2 1.0 CD1 A:PHE320 4.4 15.3 1.0 C10 A:SSW507 4.6 21.2 1.0 O A:LEU269 4.6 16.6 1.0 CA A:PHE268 4.7 12.5 1.0 CG2 A:VAL346 4.7 22.5 1.0 C09 A:SSW507 4.8 18.8 1.0 CE2 A:PHE320 4.9 16.6 1.0 CE2 A:PHE268 5.0 18.1 1.0

Fluorine binding site 2 out of 3 in the Notum Complex with ARUK3003909


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum Complex with ARUK3003909 within 5.0Å range: probe atom residue distance (Å) B Occ A:F507 b:29.5 occ:1.00 F03 A:SSW507 0.0 29.5 1.0 C02 A:SSW507 1.4 28.5 1.0 F04 A:SSW507 2.2 27.7 1.0 O05 A:SSW507 2.2 25.4 1.0 F01 A:SSW507 2.3 25.4 1.0 C06 A:SSW507 3.5 21.6 1.0 CZ A:PHE320 3.7 17.9 1.0 CE1 A:PHE320 3.9 16.1 1.0 C A:PRO287 4.0 30.6 1.0 CA A:PRO287 4.1 36.3 1.0 O A:HOH606 4.1 28.6 1.0 O A:PRO287 4.3 30.8 1.0 N A:THR288 4.3 31.2 1.0 C07 A:SSW507 4.3 19.3 1.0 C11 A:SSW507 4.5 21.8 1.0 CG2 A:VAL346 4.6 22.5 1.0 CG2 A:THR288 4.6 29.0 1.0 CB A:VAL346 4.8 21.8 1.0 N A:PRO287 4.8 41.9 1.0 CE2 A:PHE320 4.9 16.6 1.0 CA A:THR288 4.9 30.2 1.0 O A:LEU269 4.9 16.6 1.0 CG1 A:VAL346 4.9 22.4 1.0

Fluorine binding site 3 out of 3 in the Notum Complex with ARUK3003909


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum Complex with ARUK3003909 within 5.0Å range: probe atom residue distance (Å) B Occ A:F507 b:27.7 occ:1.00 F04 A:SSW507 0.0 27.7 1.0 C02 A:SSW507 1.4 28.5 1.0 F01 A:SSW507 2.2 25.4 1.0 F03 A:SSW507 2.2 29.5 1.0 O05 A:SSW507 2.3 25.4 1.0 C06 A:SSW507 2.9 21.6 1.0 C11 A:SSW507 3.2 21.8 1.0 O A:HOH606 3.2 28.6 1.0 CG1 A:VAL346 3.5 22.4 1.0 C07 A:SSW507 4.0 19.3 1.0 CG2 A:VAL346 4.0 22.5 1.0 CB A:VAL346 4.1 21.8 1.0 C22 A:SSW507 4.4 22.1 1.0 C10 A:SSW507 4.4 21.2 1.0 CZ3 A:TRP128 4.6 23.6 1.0 CA A:PRO287 5.0 36.3 1.0

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