Fluorine in PDB 7b8l: Notum-Fragment 174

All present enzymatic activity of Notum-Fragment 174:
3.1.1.98;

The structure of Notum-Fragment 174, PDB code: 7b8l was solved by Y.Zhao, E.Y.Jonees, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.39 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.691, 72.341, 79.125, 90, 90, 90
R / Rfree (%)	21.6 / 24.7

The binding sites of Fluorine atom in the Notum-Fragment 174 (pdb code 7b8l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Notum-Fragment 174, PDB code: 7b8l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Notum-Fragment 174


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum-Fragment 174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F511 b:33.9 occ:1.00 F1 A:AY4511 0.0 33.9 1.0 C8 A:AY4511 1.3 35.1 1.0 C9 A:AY4511 2.3 31.6 1.0 C7 A:AY4511 2.4 24.1 1.0 O1 A:AY4511 2.7 38.2 1.0 CD1 A:ILE291 3.4 21.6 1.0 C4 A:AY4511 3.6 25.3 1.0 C6 A:AY4511 3.7 26.1 1.0 CG2 A:THR236 3.7 15.1 1.0 CD2 A:PHE319 3.7 18.1 1.0 O A:PHE319 3.8 16.9 1.0 CB A:PHE319 3.8 15.8 1.0 CG1 A:VAL187 4.1 16.9 1.0 C5 A:AY4511 4.1 26.1 1.0 OG1 A:THR236 4.1 14.9 1.0 CG A:PHE319 4.3 16.1 1.0 CB A:THR236 4.3 12.3 1.0 CG1 A:ILE291 4.5 25.4 1.0 C A:PHE319 4.6 17.1 1.0 CG2 A:VAL187 4.6 14.9 1.0 C3 A:AY4511 4.7 30.4 1.0 CD1 A:PHE268 4.7 13.3 1.0 CA A:PHE319 4.7 15.5 1.0 F2 A:AY4511 4.8 28.3 1.0 CE2 A:PHE319 4.8 19.0 1.0 CB A:VAL187 4.9 14.4 1.0 N2 A:AY4511 4.9 31.2 1.0

Fluorine binding site 2 out of 2 in the Notum-Fragment 174


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum-Fragment 174 within 5.0Å range: probe atom residue distance (Å) B Occ A:F511 b:28.3 occ:1.00 F2 A:AY4511 0.0 28.3 1.0 C6 A:AY4511 1.3 26.1 1.0 C5 A:AY4511 2.4 26.1 1.0 C7 A:AY4511 2.4 24.1 1.0 CB A:PRO287 3.2 30.0 1.0 CG A:PRO287 3.6 30.5 1.0 CB A:PHE268 3.6 13.1 1.0 CE2 A:PHE320 3.6 14.4 1.0 C4 A:AY4511 3.6 25.3 1.0 C8 A:AY4511 3.6 35.1 1.0 O2 A:EDO510 3.7 40.6 1.0 CG A:PHE268 3.7 15.3 1.0 CZ A:PHE320 3.9 18.6 1.0 CD2 A:PHE268 4.1 22.3 1.0 C9 A:AY4511 4.1 31.6 1.0 CD1 A:PHE268 4.3 13.3 1.0 CD2 A:PHE320 4.6 16.1 1.0 CA A:PRO287 4.7 30.4 1.0 C3 A:AY4511 4.7 30.4 1.0 F1 A:AY4511 4.8 33.9 1.0 CG2 A:VAL346 4.8 29.0 1.0 CD A:PRO287 4.9 31.4 1.0 CE2 A:PHE268 4.9 26.0 1.0 CD1 A:ILE291 4.9 21.6 1.0

Y.Zhao, W.Mahy, N.J.Willis, H.L.Woodward, D.Steadman, E.D.Bayle, B.N.Atkinson, J.Sipthorp, L.Vecchia, R.R.Ruza, K.Harlos, F.Jeganathan, S.Constantinou, A.Costa, S.Kjaer, M.Bictash, P.C.Salinas, P.Whiting, J.P.Vincent, P.V.Fish, E.Y.Jones. Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci V. 13 2060 2022.
ISSN: ESSN 1948-7193
PubMed: 35731924
DOI: 10.1021/ACSCHEMNEURO.2C00325