Chlorine in PDB 6zuv: Notum Fragment 286

All present enzymatic activity of Notum Fragment 286:
3.1.1.98;

The structure of Notum Fragment 286, PDB code: 6zuv was solved by Y.Zhao, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.33 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.673, 72.284, 79.001, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 25.9

The binding sites of Chlorine atom in the Notum Fragment 286 (pdb code 6zuv). 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 Fragment 286, PDB code: 6zuv:

Chlorine binding site 1 out of 1 in the Notum Fragment 286


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Notum Fragment 286 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:37.3 occ:1.00 CL1 A:B1J511 0.0 37.3 1.0 C3 A:B1J511 1.8 30.3 1.0 C4 A:B1J511 2.7 31.3 1.0 C2 A:B1J511 2.8 34.1 1.0 CZ A:PHE320 3.5 19.9 1.0 CE2 A:PHE320 3.7 20.8 1.0 O A:PHE319 3.9 16.2 1.0 C5 A:B1J511 4.0 27.1 1.0 CE1 A:PHE320 4.0 19.3 1.0 C1 A:B1J511 4.0 35.6 1.0 CD2 A:PHE320 4.2 18.3 1.0 CD1 A:PHE268 4.3 20.9 1.0 CB A:PHE268 4.3 16.5 1.0 CB A:PHE319 4.4 17.7 1.0 CG1 A:ILE291 4.4 28.4 1.0 CD1 A:PHE320 4.5 19.1 1.0 CB A:PRO287 4.5 42.5 1.0 C6 A:B1J511 4.5 28.8 1.0 C A:PHE319 4.6 17.8 1.0 CG A:PHE268 4.6 19.8 1.0 CG A:PHE320 4.6 16.3 1.0 CD1 A:ILE291 4.6 29.9 1.0 O A:HOH620 4.8 16.7 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