Chlorine in PDB 8btc: Notum Inhibitor ARUK3004558

All present enzymatic activity of Notum Inhibitor ARUK3004558:
3.1.1.98;

The structure of Notum Inhibitor ARUK3004558, PDB code: 8btc 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)	47.39 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.6, 72.29, 78.15, 90, 90, 90
R / Rfree (%)	21.1 / 23

The binding sites of Chlorine atom in the Notum Inhibitor ARUK3004558 (pdb code 8btc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Notum Inhibitor ARUK3004558, PDB code: 8btc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Notum Inhibitor ARUK3004558


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Notum Inhibitor ARUK3004558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:44.2 occ:1.00 CL13 A:RIQ508 0.0 44.2 1.0 C09 A:RIQ508 1.8 29.1 1.0 C08 A:RIQ508 2.6 31.3 1.0 C10 A:RIQ508 2.8 29.0 1.0 CL14 A:RIQ508 3.0 34.4 1.0 O A:PHE319 3.0 23.1 1.0 CB A:PHE319 3.4 21.7 1.0 C A:PHE319 3.8 21.4 1.0 CD1 A:ILE291 3.8 32.1 1.0 CG1 A:ILE291 3.9 34.5 1.0 C07 A:RIQ508 4.0 30.0 1.0 CG2 A:THR236 4.0 22.0 1.0 C11 A:RIQ508 4.1 28.9 1.0 CD2 A:PHE319 4.2 23.8 1.0 CD2 A:PHE268 4.2 22.9 1.0 CA A:PHE319 4.2 23.5 1.0 O A:HOH630 4.3 20.6 1.0 CG A:PHE319 4.3 23.1 1.0 CZ A:PHE320 4.4 29.0 1.0 C12 A:RIQ508 4.5 25.5 1.0 CE1 A:PHE320 4.5 26.7 1.0 OG1 A:THR236 4.6 21.1 1.0 CE2 A:PHE320 4.6 24.3 1.0 CD1 A:PHE320 4.7 23.2 1.0 N A:PHE320 4.8 21.6 1.0 CB A:PHE268 4.8 21.9 1.0 CD2 A:PHE320 4.8 23.1 1.0 CB A:THR236 4.9 19.8 1.0 CG A:PHE268 4.9 21.1 1.0 CG A:PHE320 4.9 21.2 1.0 CE2 A:PHE268 5.0 25.6 1.0

Chlorine binding site 2 out of 2 in the Notum Inhibitor ARUK3004558


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Notum Inhibitor ARUK3004558 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:34.4 occ:1.00 CL14 A:RIQ508 0.0 34.4 1.0 C08 A:RIQ508 1.8 31.3 1.0 C09 A:RIQ508 2.7 29.1 1.0 C07 A:RIQ508 2.7 30.0 1.0 CL13 A:RIQ508 3.0 44.2 1.0 C06 A:RIQ508 3.3 29.3 1.0 CB A:PRO287 3.6 42.3 1.0 CE1 A:PHE320 3.6 26.7 1.0 CB A:PHE268 3.7 21.9 1.0 CZ A:PHE320 3.8 29.0 1.0 CG A:PHE268 3.9 21.1 1.0 C12 A:RIQ508 3.9 25.5 1.0 CD2 A:PHE268 4.0 22.9 1.0 C10 A:RIQ508 4.0 29.0 1.0 CA A:PRO287 4.2 43.9 1.0 CG1 A:ILE291 4.3 34.5 1.0 O A:PRO287 4.5 68.9 1.0 CD1 A:PHE320 4.5 23.2 1.0 C11 A:RIQ508 4.5 28.9 1.0 CD1 A:ILE291 4.6 32.1 1.0 CD1 A:PHE268 4.6 23.6 1.0 C A:PRO287 4.6 52.7 1.0 C05 A:RIQ508 4.7 28.8 1.0 CE2 A:PHE320 4.8 24.3 1.0 CE2 A:PHE268 4.8 25.6 1.0 CG A:PRO287 4.9 40.8 1.0 N04 A:RIQ508 5.0 28.4 1.0

Y.Zhao, E.Y.Jones, P.Fish. Notum Inhibitor ARUK3004558 To Be Published.