Fluorine in PDB 6tr7: N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex

All present enzymatic activity of N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex:
3.1.1.98;

The structure of N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex, PDB code: 6tr7 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)	53.77 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.307, 73.365, 79.020, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22

The binding sites of Fluorine atom in the N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex (pdb code 6tr7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex, PDB code: 6tr7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F520 b:26.4 occ:1.00 F1 A:HWH520 0.0 26.4 1.0 C10 A:HWH520 1.4 25.5 1.0 C9 A:HWH520 2.3 23.3 1.0 C11 A:HWH520 2.4 24.4 1.0 O2 A:EDO507 2.9 46.0 1.0 CE3 A:TRP128 3.4 25.9 1.0 CD2 A:TYR129 3.6 23.1 1.0 CE2 A:TYR129 3.6 19.4 1.0 C2 A:EDO507 3.6 38.2 1.0 C8 A:HWH520 3.6 22.4 1.0 C12 A:HWH520 3.6 23.0 1.0 C1 A:EDO507 3.6 26.9 1.0 CA A:TRP128 3.8 15.1 1.0 CZ3 A:TRP128 3.9 31.1 1.0 CD2 A:TRP128 4.0 22.1 1.0 C7 A:HWH520 4.1 21.3 1.0 O1 A:EDO507 4.2 19.5 1.0 C A:TRP128 4.3 13.4 1.0 C1 A:HWH520 4.5 17.9 1.0 N A:TRP128 4.5 18.2 1.0 CG A:TRP128 4.5 20.9 1.0 CB A:TRP128 4.5 17.6 1.0 O A:TRP128 4.6 15.2 1.0 O A:HOH612 4.7 37.5 1.0 C2 A:HWH520 4.7 24.5 1.0 O1 A:HWH520 4.8 31.9 1.0 CB A:ALA233 4.8 14.1 1.0 CH2 A:TRP128 4.8 30.4 1.0 CG A:TYR129 4.9 19.2 1.0 CZ A:TYR129 4.9 21.9 1.0 C5 A:HWH520 4.9 24.2 1.0 CE2 A:TRP128 5.0 27.3 1.0

Fluorine binding site 2 out of 2 in the N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of N-[2-(5-Fluoro-1H-Indol-3-Yl)Ethyl]Acetamide-Notum Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F521 b:31.3 occ:1.00 F1 A:HWH521 0.0 31.3 1.0 C10 A:HWH521 1.4 26.9 1.0 C9 A:HWH521 2.3 24.1 1.0 C11 A:HWH521 2.4 24.0 1.0 C8 A:HWH521 3.6 23.5 1.0 C12 A:HWH521 3.6 28.0 1.0 CB A:LYS272 3.7 30.8 1.0 CA A:LYS272 4.0 25.2 1.0 N A:LYS272 4.0 21.7 1.0 C7 A:HWH521 4.1 27.1 1.0 CG A:LYS272 4.3 40.3 1.0 C A:ASN271 4.7 20.8 1.0 C5 A:HWH521 4.9 24.4 1.0

Y.Zhao, J.Ren, J.Hillier, M.Jones, W.Lu, E.Y.Jones. Structural Characterisation of Melatonin As An Inhibitor of the Wnt Deacylase Notum. J. Pineal Res. 12630 2019.
ISSN: ISSN 1600-079X
PubMed: 31876313
DOI: 10.1111/JPI.12630