Chlorine in PDB 7qvz: ARUK3001043_NOTUM

All present enzymatic activity of ARUK3001043_NOTUM:
3.1.1.98;

The structure of ARUK3001043_NOTUM, PDB code: 7qvz was solved by Y.Zhao, J.Hillier, N.J.Willis, W.Mahy, P.Fish, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.84 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.152, 71.546, 78.371, 90, 90, 90
R / Rfree (%)	17.1 / 21.7

The structure of ARUK3001043_NOTUM also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the ARUK3001043_NOTUM (pdb code 7qvz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the ARUK3001043_NOTUM, PDB code: 7qvz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the ARUK3001043_NOTUM


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ARUK3001043_NOTUM within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:33.3 occ:1.00 CL12 A:FNW505 0.0 33.3 1.0 C11 A:FNW505 1.8 23.2 1.0 F15 A:FNW505 2.5 45.9 1.0 C10 A:FNW505 2.7 21.9 1.0 C13 A:FNW505 2.8 21.0 1.0 C14 A:FNW505 3.1 33.4 1.0 O A:PHE319 3.5 18.4 1.0 CZ A:PHE320 3.9 20.1 1.0 CE1 A:PHE320 3.9 19.9 1.0 CG1 A:ILE291 3.9 29.8 1.0 F17 A:FNW505 4.0 39.4 1.0 C09 A:FNW505 4.0 30.3 1.0 CB A:PHE319 4.0 18.5 1.0 C18 A:FNW505 4.0 24.2 1.0 CD2 A:PHE268 4.1 18.4 1.0 CD1 A:ILE291 4.1 29.5 1.0 C A:PHE319 4.2 17.7 1.0 F16 A:FNW505 4.2 30.4 1.0 CB A:PHE268 4.2 17.9 1.0 CE2 A:PHE320 4.2 19.4 1.0 CD1 A:PHE320 4.3 17.9 1.0 O A:HOH637 4.3 17.1 1.0 CG A:PHE268 4.4 17.9 1.0 C01 A:FNW505 4.5 25.9 1.0 CD2 A:PHE320 4.6 19.2 1.0 CG A:PHE320 4.7 17.6 1.0 CA A:PHE319 4.8 17.4 1.0 CG2 A:THR236 4.8 17.2 1.0 CD2 A:PHE319 4.9 18.9 1.0 N A:PHE320 4.9 17.6 1.0 OG1 A:THR236 4.9 16.7 1.0 CE2 A:PHE268 4.9 20.1 1.0 CG A:PHE319 5.0 18.3 1.0

Chlorine binding site 2 out of 2 in the ARUK3001043_NOTUM


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ARUK3001043_NOTUM within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:28.6 occ:1.00 CL19 A:FNW505 0.0 28.6 1.0 C18 A:FNW505 1.8 24.2 1.0 C13 A:FNW505 2.7 21.0 1.0 C01 A:FNW505 2.7 25.9 1.0 F16 A:FNW505 2.8 30.4 1.0 C14 A:FNW505 3.0 33.4 1.0 N02 A:FNW505 3.0 24.8 1.0 C08 A:FNW505 3.1 23.4 1.0 F17 A:FNW505 3.1 39.4 1.0 CZ3 A:TRP128 3.4 20.7 1.0 CG1 A:VAL346 3.8 23.6 1.0 OH A:TYR129 3.9 28.3 1.0 CH2 A:TRP128 3.9 21.8 1.0 C11 A:FNW505 4.0 23.2 1.0 C09 A:FNW505 4.0 30.3 1.0 CE1 A:PHE268 4.1 21.1 1.0 CZ A:PHE268 4.1 21.3 1.0 CE3 A:TRP128 4.2 20.5 1.0 N03 A:FNW505 4.2 26.8 1.0 C05 A:FNW505 4.2 24.6 1.0 CE1 A:TYR129 4.3 25.8 1.0 F15 A:FNW505 4.3 45.9 1.0 CD1 A:PHE268 4.3 20.4 1.0 O A:ALA342 4.4 18.7 1.0 CB A:ALA342 4.4 18.7 1.0 CE2 A:PHE268 4.4 20.1 1.0 C10 A:FNW505 4.5 21.9 1.0 CG2 A:VAL346 4.6 22.6 1.0 CZ A:TYR129 4.6 26.7 1.0 CG A:PHE268 4.6 17.9 1.0 CD2 A:PHE268 4.7 18.4 1.0 C A:ALA342 4.8 18.3 1.0 N04 A:FNW505 4.8 29.8 1.0 CB A:VAL346 4.8 23.0 1.0 CZ2 A:TRP128 4.9 22.0 1.0

Y.Zhao, N.J.Willis, P.Fish, E.Y.Jones. Structure Activity Analysis of Notum Fragment Screen Hits with Development To Be Published.