Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Notum Inhibitor ARUK3004876 (pdb code 8bt2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Notum Inhibitor ARUK3004876, PDB code: 8bt2:

Chlorine binding site 1 out of 1 in the Notum Inhibitor ARUK3004876


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Notum Inhibitor ARUK3004876 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:30.4 occ:1.00 CL17 A:RG0512 0.0 30.4 1.0 C11 A:RG0512 1.8 29.1 1.0 F15 A:RG0512 2.7 31.7 1.0 C10 A:RG0512 2.7 25.6 1.0 C12 A:RG0512 2.8 22.7 1.0 C13 A:RG0512 3.0 24.3 1.0 F14 A:RG0512 3.1 34.5 1.0 O A:PHE319 3.5 19.6 1.0 CD1 A:ILE291 3.6 23.2 1.0 CG1 A:ILE291 3.7 26.5 1.0 CB A:PHE319 3.7 18.6 1.0 C09 A:RG0512 4.0 25.7 1.0 C07 A:RG0512 4.1 22.2 1.0 C A:PHE319 4.2 24.1 1.0 CG2 A:THR236 4.3 17.9 1.0 CD2 A:PHE319 4.3 19.4 1.0 F16 A:RG0512 4.4 34.6 1.0 CD2 A:PHE268 4.4 17.9 1.0 CG A:PHE319 4.5 20.7 1.0 C08 A:RG0512 4.6 24.5 1.0 CA A:PHE319 4.6 19.0 1.0 CZ A:PHE320 4.7 26.0 1.0 OG1 A:THR236 4.7 18.6 1.0 O A:HOH624 4.7 16.5 1.0 CE1 A:PHE320 4.7 17.1 1.0 CE2 A:PHE320 4.9 19.3 1.0 CD1 A:PHE320 5.0 21.0 1.0

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