Chlorine 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:

Fluorine

(F)

3 atoms

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

Chlorine binding site 1 out of 2 in the NOTUM_ARUK3001185


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NOTUM_ARUK3001185 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1604 b:29.7 occ:1.00 CL10 A:7T01604 0.0 29.7 1.0 C09 A:7T01604 1.8 22.1 1.0 F15 A:7T01604 2.5 29.6 1.0 C08 A:7T01604 2.7 21.1 1.0 C11 A:7T01604 2.8 20.9 1.0 C12 A:7T01604 3.1 21.6 1.0 O A:PHE319 3.4 16.7 1.0 CG1 A:ILE291 3.8 29.0 1.0 F14 A:7T01604 3.9 28.1 1.0 CB A:PHE319 3.9 15.8 1.0 C07 A:7T01604 4.0 22.3 1.0 CZ A:PHE320 4.0 19.6 1.0 C16 A:7T01604 4.0 20.3 1.0 CE1 A:PHE320 4.0 19.2 1.0 CD1 A:ILE291 4.0 29.0 1.0 CD2 A:PHE268 4.1 17.1 1.0 C A:PHE319 4.1 16.7 1.0 F13 A:7T01604 4.2 26.5 1.0 O A:HOH1724 4.3 14.8 1.0 CB A:PHE268 4.3 15.9 1.0 CE2 A:PHE320 4.4 19.0 1.0 CD1 A:PHE320 4.4 19.3 1.0 C01 A:7T01604 4.5 21.9 1.0 CG A:PHE268 4.5 16.3 1.0 CG2 A:THR236 4.6 15.2 1.0 CA A:PHE319 4.7 15.7 1.0 CD2 A:PHE320 4.7 19.4 1.0 CG A:PHE320 4.7 17.9 1.0 CD2 A:PHE319 4.7 17.2 1.0 OG1 A:THR236 4.8 14.8 1.0 CG A:PHE319 4.8 16.2 1.0 N A:PHE320 4.9 15.2 1.0 CE2 A:PHE268 4.9 17.5 1.0

Chlorine binding site 2 out of 2 in the NOTUM_ARUK3001185


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NOTUM_ARUK3001185 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1604 b:32.7 occ:1.00 CL17 A:7T01604 0.0 32.7 1.0 C16 A:7T01604 1.8 20.3 1.0 C11 A:7T01604 2.7 20.9 1.0 F13 A:7T01604 2.7 26.5 1.0 C01 A:7T01604 2.7 21.9 1.0 C06 A:7T01604 3.0 23.6 1.0 C12 A:7T01604 3.0 21.6 1.0 N02 A:7T01604 3.1 22.6 1.0 F14 A:7T01604 3.2 28.1 1.0 CZ3 A:TRP128 3.5 24.3 1.0 CG1 A:VAL346 3.6 25.3 1.0 OH A:TYR129 3.8 32.3 1.0 CH2 A:TRP128 4.0 24.5 1.0 C09 A:7T01604 4.0 22.1 1.0 C07 A:7T01604 4.0 22.3 1.0 CE1 A:PHE268 4.2 18.8 1.0 C05 A:7T01604 4.2 22.4 1.0 CE3 A:TRP128 4.2 22.7 1.0 CZ A:PHE268 4.3 19.2 1.0 CE1 A:TYR129 4.3 27.1 1.0 N03 A:7T01604 4.3 22.6 1.0 F15 A:7T01604 4.4 29.6 1.0 CD1 A:PHE268 4.4 18.1 1.0 CG2 A:VAL346 4.4 23.7 1.0 O A:ALA342 4.5 17.8 1.0 C08 A:7T01604 4.5 21.1 1.0 CE2 A:PHE268 4.6 17.5 1.0 CZ A:TYR129 4.6 29.4 1.0 CB A:VAL346 4.6 24.1 1.0 CB A:ALA342 4.7 17.7 1.0 CG A:PHE268 4.7 16.3 1.0 CD2 A:PHE268 4.8 17.1 1.0 N04 A:7T01604 4.9 24.1 1.0 C A:ALA342 4.9 17.1 1.0 CZ2 A:TRP128 5.0 23.9 1.0

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