Chlorine in PDB 6t2h: Furano[2,3-D]Prymidine Amides As Notum Inhibitors

All present enzymatic activity of Furano[2,3-D]Prymidine Amides As Notum Inhibitors:
3.1.1.98;

The structure of Furano[2,3-D]Prymidine Amides As Notum Inhibitors, PDB code: 6t2h 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)	32.69 / 1.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.720, 71.890, 78.130, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.8

The binding sites of Chlorine atom in the Furano[2,3-D]Prymidine Amides As Notum Inhibitors (pdb code 6t2h). 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 Furano[2,3-D]Prymidine Amides As Notum Inhibitors, PDB code: 6t2h:

Chlorine binding site 1 out of 1 in the Furano[2,3-D]Prymidine Amides As Notum Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Furano[2,3-D]Prymidine Amides As Notum Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl524 b:32.5 occ:1.00 CL1 A:M9N524 0.0 32.5 1.0 C08 A:M9N524 1.8 24.6 1.0 C10 A:M9N524 2.8 24.9 1.0 C07 A:M9N524 2.9 27.7 1.0 C11 A:M9N524 3.2 28.8 1.0 S02 A:M9N524 3.2 28.5 1.0 C01 A:M9N524 3.5 30.9 1.0 CG1 A:VAL187 3.7 19.1 1.0 CG2 A:VAL187 3.9 18.4 1.0 OG1 A:THR236 3.9 17.6 1.0 CA A:ALA233 4.0 15.8 1.0 CE2 A:TYR129 4.1 25.7 1.0 C13 A:M9N524 4.1 25.8 1.0 CB A:ALA233 4.1 18.6 1.0 CD2 A:TYR129 4.1 24.1 1.0 CE1 A:PHE268 4.1 20.1 1.0 S12 A:M9N524 4.3 27.9 1.0 CB A:THR236 4.4 16.7 1.0 CB A:VAL187 4.4 16.1 1.0 CD1 A:PHE268 4.6 18.1 1.0 CG2 A:THR236 4.7 17.0 1.0 N A:ALA233 4.7 17.1 1.0 N16 A:M9N524 4.8 35.4 1.0 CZ A:PHE268 5.0 23.7 1.0

B.N.Atkinson, D.Steadman, W.Mahy, Y.Zhao, J.Sipthorp, E.D.Bayle, F.Svensson, G.Papageorgiou, F.Jeganathan, S.Frew, A.Monaghan, M.Bictash, E.Y.Jones, P.V.Fish. Scaffold-Hopping Identifies Furano[2,3-D]Pyrimidine Amides As Potent Notum Inhibitors. Bioorg.Med.Chem.Lett. 26751 2019.
ISSN: ESSN 1464-3405
PubMed: 31862412
DOI: 10.1016/J.BMCL.2019.126751