Chlorine in PDB 6ysk: 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum

All present enzymatic activity of 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum:
3.1.1.98;

The structure of 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum, PDB code: 6ysk 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)	39.70 / 1.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.940, 71.900, 78.410, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 21

The structure of 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum (pdb code 6ysk). 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 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum, PDB code: 6ysk:

Chlorine binding site 1 out of 1 in the 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:17.3 occ:1.00 CL1 A:PJK508 0.0 17.3 1.0 C12 A:PJK508 1.8 16.9 1.0 C11 A:PJK508 2.7 18.0 1.0 C13 A:PJK508 2.8 16.5 1.0 F16 A:PJK508 3.1 18.3 1.0 C15 A:PJK508 3.1 18.0 1.0 F18 A:PJK508 3.1 18.0 1.0 O A:PHE319 3.5 17.2 1.0 CZ A:PHE320 3.8 19.0 1.0 CE1 A:PHE320 3.8 18.2 1.0 CG1 A:ILE291 3.8 18.4 1.0 CB A:PHE319 3.9 17.1 1.0 CD1 A:ILE291 3.9 20.2 1.0 C10 A:PJK508 4.0 18.5 1.0 C14 A:PJK508 4.0 17.7 1.0 C A:PHE319 4.1 16.1 1.0 CD2 A:PHE268 4.2 16.8 1.0 CB A:PHE268 4.2 15.5 1.0 CD1 A:PHE320 4.2 16.9 1.0 CE2 A:PHE320 4.2 17.4 1.0 O A:HOH641 4.3 15.6 1.0 CG A:PHE268 4.4 15.8 1.0 F17 A:PJK508 4.5 18.6 1.0 C09 A:PJK508 4.5 16.9 1.0 CD2 A:PHE320 4.6 16.5 1.0 CG A:PHE320 4.6 16.4 1.0 CA A:PHE319 4.7 16.1 1.0 CG2 A:THR236 4.7 15.7 1.0 CD2 A:PHE319 4.8 19.0 1.0 CG A:PHE319 4.8 16.1 1.0 N A:PHE320 4.9 15.2 1.0 OG1 A:THR236 4.9 14.8 1.0

W.Mahy, M.Patel, D.Steadman, H.L.Woodward, B.N.Atkinson, F.Svensson, N.J.Willis, A.Flint, D.Papatheodorou, Y.Zhao, L.Vecchia, R.R.Ruza, J.Hillier, S.Frew, A.Monaghan, A.Costa, M.Bictash, M.W.Walter, E.Y.Jones, P.V.Fish. Screening of A Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines As Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem. V. 63 9464 2020.
ISSN: ISSN 0022-2623
PubMed: 32787107
DOI: 10.1021/ACS.JMEDCHEM.0C00660