Chlorine 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:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the NOTUM_INHIBITOR ARUK3000223 (pdb code 7pkv). 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 ARUK3000223, PDB code: 7pkv:

Chlorine binding site 1 out of 1 in the NOTUM_INHIBITOR ARUK3000223


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NOTUM_INHIBITOR ARUK3000223 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:35.9 occ:1.00 CL A:63Z507 0.0 35.9 1.0 C A:63Z507 1.7 34.0 1.0 C9 A:63Z507 2.7 34.1 1.0 C1 A:63Z507 2.7 30.2 1.0 F A:63Z507 3.0 32.9 1.0 C2 A:63Z507 3.1 37.0 1.0 F2 A:63Z507 3.1 36.0 1.0 O A:PHE319 3.5 26.1 1.0 CZ A:PHE320 3.8 26.0 1.0 CE1 A:PHE320 3.8 24.4 1.0 C8 A:63Z507 4.0 34.8 1.0 C3 A:63Z507 4.0 34.1 1.0 CB A:PHE319 4.1 23.9 1.0 CE2 A:PHE320 4.1 25.7 1.0 CD2 A:PHE268 4.2 25.7 1.0 CG1 A:ILE291 4.2 36.6 1.0 CD1 A:ILE291 4.2 33.1 1.0 CD1 A:PHE320 4.2 23.8 1.0 C A:PHE319 4.2 26.0 1.0 CB A:PHE268 4.3 23.0 1.0 O A:HOH640 4.4 22.0 1.0 F1 A:63Z507 4.4 43.9 1.0 CG A:PHE268 4.5 25.5 1.0 C4 A:63Z507 4.5 31.9 1.0 CD2 A:PHE320 4.5 24.1 1.0 CG A:PHE320 4.6 23.6 1.0 CA A:PHE319 4.9 23.2 1.0 N A:PHE320 5.0 21.9 1.0

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