Fluorine 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:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum, PDB code: 6ysk:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F508 b:18.3 occ:1.00 F16 A:PJK508 0.0 18.3 1.0 C15 A:PJK508 1.4 18.0 1.0 F17 A:PJK508 2.2 18.6 1.0 F18 A:PJK508 2.2 18.0 1.0 C13 A:PJK508 2.4 16.5 1.0 C12 A:PJK508 3.0 16.9 1.0 CL1 A:PJK508 3.1 17.3 1.0 CG1 A:ILE291 3.2 18.4 1.0 O A:PRO287 3.3 21.4 1.0 C14 A:PJK508 3.4 17.7 1.0 CA A:PRO287 3.5 22.6 1.0 CD1 A:ILE291 3.5 20.2 1.0 CB A:PRO287 3.6 24.8 1.0 CZ A:PHE320 3.7 19.0 1.0 C A:PRO287 3.8 21.9 1.0 CE1 A:PHE320 4.0 18.2 1.0 C11 A:PJK508 4.3 18.0 1.0 OH A:TYR129 4.5 20.8 1.0 C09 A:PJK508 4.6 16.9 1.0 CB A:ILE291 4.6 18.5 1.0 CE2 A:PHE320 4.7 17.4 1.0 CG A:PRO287 4.7 27.7 1.0 CB A:ALA290 4.7 20.8 1.0 N A:PRO287 4.8 24.1 1.0 N A:ILE291 4.9 20.1 1.0 C10 A:PJK508 5.0 18.5 1.0 N A:THR288 5.0 24.7 1.0

Fluorine binding site 2 out of 3 in the 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum within 5.0Å range: probe atom residue distance (Å) B Occ A:F508 b:18.6 occ:1.00 F17 A:PJK508 0.0 18.6 1.0 C15 A:PJK508 1.3 18.0 1.0 F18 A:PJK508 2.2 18.0 1.0 F16 A:PJK508 2.2 18.3 1.0 C13 A:PJK508 2.4 16.5 1.0 C14 A:PJK508 2.6 17.7 1.0 CB A:PRO287 3.6 24.8 1.0 CA A:PRO287 3.7 22.6 1.0 C12 A:PJK508 3.7 16.9 1.0 CG2 A:VAL346 3.7 21.9 1.0 OH A:TYR129 3.8 20.8 1.0 CG1 A:VAL346 3.8 23.7 1.0 C09 A:PJK508 4.0 16.9 1.0 CG A:PRO287 4.0 27.7 1.0 CB A:VAL346 4.1 21.5 1.0 CL1 A:PJK508 4.5 17.3 1.0 CD1 A:PHE268 4.5 19.9 1.0 N A:PRO287 4.5 24.1 1.0 C06 A:PJK508 4.6 16.6 1.0 CG A:PHE268 4.7 15.8 1.0 C A:PRO287 4.7 21.9 1.0 O A:PRO287 4.7 21.4 1.0 C11 A:PJK508 4.8 18.0 1.0 O A:HOH624 4.8 26.6 1.0 N07 A:PJK508 4.8 16.5 1.0 CD A:PRO287 4.9 23.3 1.0 CZ A:TYR129 4.9 18.7 1.0 CB A:PHE268 4.9 15.5 1.0 CE1 A:PHE268 4.9 21.9 1.0 C10 A:PJK508 4.9 18.5 1.0

Fluorine binding site 3 out of 3 in the 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 1-Phenylpyrroles and 1-Enylpyrrolidines As Inhibitors of Notum within 5.0Å range: probe atom residue distance (Å) B Occ A:F508 b:18.0 occ:1.00 F18 A:PJK508 0.0 18.0 1.0 C15 A:PJK508 1.3 18.0 1.0 F17 A:PJK508 2.2 18.6 1.0 F16 A:PJK508 2.2 18.3 1.0 C13 A:PJK508 2.4 16.5 1.0 C12 A:PJK508 3.0 16.9 1.0 CB A:PHE268 3.1 15.5 1.0 CL1 A:PJK508 3.1 17.3 1.0 CE1 A:PHE320 3.3 18.2 1.0 C14 A:PJK508 3.4 17.7 1.0 CG A:PHE268 3.4 15.8 1.0 CB A:PRO287 3.4 24.8 1.0 CD1 A:PHE268 3.7 19.9 1.0 CZ A:PHE320 3.8 19.0 1.0 CD2 A:PHE268 4.1 16.8 1.0 CG A:PRO287 4.1 27.7 1.0 CA A:PRO287 4.1 22.6 1.0 CD1 A:PHE320 4.3 16.9 1.0 C11 A:PJK508 4.3 18.0 1.0 C09 A:PJK508 4.5 16.9 1.0 O A:LEU269 4.5 17.4 1.0 CA A:PHE268 4.6 14.0 1.0 CE1 A:PHE268 4.7 21.9 1.0 C A:PRO287 4.8 21.9 1.0 CG2 A:VAL346 4.9 21.9 1.0 O A:PRO287 4.9 21.4 1.0 C A:PHE268 4.9 14.5 1.0 C10 A:PJK508 4.9 18.5 1.0 CE2 A:PHE268 5.0 16.8 1.0 CE2 A:PHE320 5.0 17.4 1.0 N A:LEU269 5.0 15.2 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