Chlorine in PDB 6zvl: ARUK3000263 Complex with Notum

All present enzymatic activity of ARUK3000263 Complex with Notum:
3.1.1.98;

The structure of ARUK3000263 Complex with Notum, PDB code: 6zvl was solved by Y.Zhao, R.Ruza, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.83 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.805, 71.791, 78.036, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 22.3

The structure of ARUK3000263 Complex with Notum also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the ARUK3000263 Complex with Notum (pdb code 6zvl). 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 ARUK3000263 Complex with Notum, PDB code: 6zvl:

Chlorine binding site 1 out of 1 in the ARUK3000263 Complex with Notum


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ARUK3000263 Complex with Notum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:56.6 occ:1.00 CL1 A:QR2509 0.0 56.6 1.0 C10 A:QR2509 1.8 33.2 1.0 C09 A:QR2509 2.8 25.1 1.0 C12 A:QR2509 2.8 93.5 1.0 HB3 A:PRO287 2.8 47.3 1.0 F16 A:QR2509 2.9 89.4 1.0 HD11 A:ILE291 3.0 18.9 0.4 HE1 A:PHE320 3.1 19.5 1.0 C13 A:QR2509 3.1 50.9 1.0 HZ A:PHE320 3.2 18.6 1.0 HB2 A:PRO287 3.2 47.3 1.0 CE1 A:PHE320 3.3 16.2 1.0 HB2 A:PHE268 3.3 15.6 1.0 CZ A:PHE320 3.4 15.5 1.0 CB A:PRO287 3.4 39.5 1.0 F15 A:QR2509 3.5 0.8 1.0 HB3 A:PHE268 3.6 15.6 1.0 CD1 A:ILE291 3.7 15.8 0.4 CB A:PHE268 3.8 13.0 1.0 HD13 A:ILE291 3.9 18.9 0.4 HD2 A:PHE268 3.9 15.7 1.0 HD12 A:ILE291 3.9 18.9 0.4 HG2 A:PRO287 4.0 50.6 1.0 C08 A:QR2509 4.1 23.9 1.0 C17 A:QR2509 4.1 73.0 1.0 CG A:PHE268 4.1 12.6 1.0 CD2 A:PHE268 4.1 13.1 1.0 CD1 A:PHE320 4.2 15.7 1.0 CG A:PRO287 4.2 42.2 1.0 HG13 A:ILE291 4.3 29.8 0.6 CE2 A:PHE320 4.3 16.1 1.0 F14 A:QR2509 4.4 0.8 1.0 HG3 A:PRO287 4.4 50.6 1.0 HD1 A:PHE320 4.5 18.8 1.0 C01 A:QR2509 4.6 34.7 1.0 CA A:PRO287 4.7 38.1 1.0 HE2 A:PHE320 4.7 19.3 1.0 HG12 A:ILE291 4.9 29.8 0.6 HA A:PRO287 4.9 45.7 1.0 HG21 A:VAL346 5.0 28.4 1.0

W.Mahy, N.J.Willis, Y.Zhao, H.L.Woodward, F.Svensson, J.Sipthorp, L.Vecchia, R.R.Ruza, J.Hillier, S.Kjaer, S.Frew, A.Monaghan, M.Bictash, P.C.Salinas, P.Whiting, J.P.Vincent, E.Y.Jones, P.V.Fish. 5-Phenyl-1,3,4-Oxadiazol-2(3 H )-Ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified By the Optimization of A Crystallographic Fragment Screening Hit. J.Med.Chem. V. 63 12942 2020.
ISSN: ISSN 0022-2623
PubMed: 33124429
DOI: 10.1021/ACS.JMEDCHEM.0C01391