Fluorine in PDB 6ufx: Wd Repeat-Containing Protein 5 Complexed with N-[(3,5- Dimethoxyphenyl)Methyl]-4'-Fluoro-5-{[(2E)-2-Imino-3-Methyl-2,3- Dihydro-1H-Imidazol-1-Yl]Methyl}-2'-Methyl[1,1'-Biphenyl]-3- Carboxamide (Compound 13)

The structure of Wd Repeat-Containing Protein 5 Complexed with N-[(3,5- Dimethoxyphenyl)Methyl]-4'-Fluoro-5-{[(2E)-2-Imino-3-Methyl-2,3- Dihydro-1H-Imidazol-1-Yl]Methyl}-2'-Methyl[1,1'-Biphenyl]-3- Carboxamide (Compound 13), PDB code: 6ufx was solved by T.A.Rietz, S.W.Fesik, B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.75 / 2.02
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	78.625, 98.896, 80.546, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.8

The binding sites of Fluorine atom in the Wd Repeat-Containing Protein 5 Complexed with N-[(3,5- Dimethoxyphenyl)Methyl]-4'-Fluoro-5-{[(2E)-2-Imino-3-Methyl-2,3- Dihydro-1H-Imidazol-1-Yl]Methyl}-2'-Methyl[1,1'-Biphenyl]-3- Carboxamide (Compound 13) (pdb code 6ufx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Wd Repeat-Containing Protein 5 Complexed with N-[(3,5- Dimethoxyphenyl)Methyl]-4'-Fluoro-5-{[(2E)-2-Imino-3-Methyl-2,3- Dihydro-1H-Imidazol-1-Yl]Methyl}-2'-Methyl[1,1'-Biphenyl]-3- Carboxamide (Compound 13), PDB code: 6ufx:

Fluorine binding site 1 out of 1 in the Wd Repeat-Containing Protein 5 Complexed with N-[(3,5- Dimethoxyphenyl)Methyl]-4'-Fluoro-5-{[(2E)-2-Imino-3-Methyl-2,3- Dihydro-1H-Imidazol-1-Yl]Methyl}-2'-Methyl[1,1'-Biphenyl]-3- Carboxamide (Compound 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Wd Repeat-Containing Protein 5 Complexed with N-[(3,5- Dimethoxyphenyl)Methyl]-4'-Fluoro-5-{[(2E)-2-Imino-3-Methyl-2,3- Dihydro-1H-Imidazol-1-Yl]Methyl}-2'-Methyl[1,1'-Biphenyl]-3- Carboxamide (Compound 13) within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:27.4 occ:1.00 F1 A:Q6S401 0.0 27.4 1.0 C21 A:Q6S401 1.4 22.4 1.0 C20 A:Q6S401 2.3 23.2 1.0 C22 A:Q6S401 2.5 21.2 1.0 CA A:ALA65 3.2 21.3 1.0 CA A:GLY89 3.3 17.5 1.0 C A:GLY89 3.4 18.3 1.0 CB A:ALA65 3.4 16.2 1.0 N A:ILE90 3.6 16.3 1.0 O A:ILE90 3.7 15.5 1.0 C23 A:Q6S401 3.7 18.0 1.0 C19 A:Q6S401 3.7 19.2 1.0 N A:ALA65 3.7 20.5 1.0 C A:ILE90 4.0 19.4 1.0 O A:GLY89 4.0 19.3 1.0 OD2 A:ASP107 4.1 28.4 1.0 C18 A:Q6S401 4.2 17.5 1.0 O A:SER64 4.3 17.1 1.0 C A:SER64 4.3 17.8 1.0 C A:ALA65 4.4 22.1 1.0 CA A:ILE90 4.4 14.6 1.0 N A:GLY89 4.4 16.8 1.0 O A:HOH564 4.5 38.0 1.0 O A:HOH601 4.5 49.3 1.0 N A:SER91 4.6 13.8 1.0 O A:ALA65 4.6 18.9 1.0 CG A:ASP107 4.7 28.2 1.0 CA A:SER91 4.9 16.9 1.0 OD1 A:ASP107 4.9 25.8 1.0 C24 A:Q6S401 5.0 18.1 1.0

J.Tian, K.Teuscher, E.R.Aho, J.R.Alvarado, J.J.Mills, K.M.Meyers, R.D.Gogliotti, C.Han, J.D.Macdonald, J.Sai, J.G.Shaw, J.L.Sensintaffar, B.Zhao, T.A.Rietz, L.R.Thomas, W.G.Payne, W.J.Moore, G.M.Stott, J.Kondo, M.Inoue, R.Coffey, W.P.Tansey, S.Stauffer, T.Lee, S.W.Fesik. Discovery and Structure-Based Optimization of Potent and Selective Wd Repeat Domain 5 (WDR5) Inhibitors Containing A Dihydroisoquinolinone Bicyclic Core. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31858797
DOI: 10.1021/ACS.JMEDCHEM.9B01608