Fluorine in PDB 7uas: Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization

The structure of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization, PDB code: 7uas was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.43 / 1.81
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.743, 53.857, 64.519, 107.96, 91.31, 109.39
R / Rfree (%)	13.7 / 17.5

The binding sites of Fluorine atom in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization (pdb code 7uas). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization, PDB code: 7uas:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:22.4 occ:1.00 F01 A:MBU401 0.0 22.4 1.0 C17 A:MBU401 1.3 21.0 1.0 F02 A:MBU401 2.1 23.1 1.0 F03 A:MBU401 2.2 19.2 1.0 C16 A:MBU401 2.4 13.2 1.0 C18 A:MBU401 3.0 11.1 1.0 C07 A:MBU401 3.0 11.0 1.0 C05 A:MBU401 3.2 11.1 1.0 C06 A:MBU401 3.5 11.8 1.0 CD2 A:LEU321 3.6 10.8 1.0 N04 A:MBU401 3.6 13.7 1.0 C08 A:MBU401 3.7 10.3 1.0 C04 A:MBU401 4.1 8.2 1.0 O A:HOH511 4.2 33.4 1.0 CE1 A:TYR260 4.2 19.1 1.0 C19 A:MBU401 4.3 13.6 1.0 CD1 A:LEU321 4.4 12.5 1.0 C09 A:MBU401 4.5 10.2 1.0 N05 A:MBU401 4.5 14.8 1.0 CD1 A:TYR260 4.5 14.4 1.0 C11 A:MBU401 4.6 9.3 1.0 CG A:LEU321 4.6 10.4 1.0 CD1 A:ILE305 4.6 10.9 1.0 CG1 A:ILE305 4.7 11.5 1.0 CB A:ALA47 4.9 15.1 1.0 C03 A:MBU401 4.9 11.7 1.0 C01 A:MBU401 4.9 13.1 1.0

Fluorine binding site 2 out of 6 in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:23.1 occ:1.00 F02 A:MBU401 0.0 23.1 1.0 C17 A:MBU401 1.4 21.0 1.0 F01 A:MBU401 2.1 22.4 1.0 F03 A:MBU401 2.2 19.2 1.0 C16 A:MBU401 2.3 13.2 1.0 N04 A:MBU401 2.7 13.7 1.0 CB A:ALA47 3.1 15.1 1.0 C18 A:MBU401 3.6 11.1 1.0 O A:HOH511 3.6 33.4 1.0 CD2 A:LEU321 3.8 10.8 1.0 N05 A:MBU401 4.0 14.8 1.0 C07 A:MBU401 4.4 11.0 1.0 CB A:ALA65 4.4 9.4 1.0 CA A:ALA47 4.4 13.1 1.0 C19 A:MBU401 4.5 13.6 1.0 C A:ALA47 4.6 10.5 1.0 O A:ALA47 4.6 11.6 1.0 O A:VAL48 4.7 13.9 1.0 O A:HOH720 4.9 19.3 1.0 CG A:LEU321 4.9 10.4 1.0 OE1 A:GLU322 4.9 22.6 1.0 C05 A:MBU401 5.0 11.1 1.0 C06 A:MBU401 5.0 11.8 1.0 C08 A:MBU401 5.0 10.3 1.0

Fluorine binding site 3 out of 6 in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:19.2 occ:1.00 F03 A:MBU401 0.0 19.2 1.0 C17 A:MBU401 1.3 21.0 1.0 F01 A:MBU401 2.2 22.4 1.0 F02 A:MBU401 2.2 23.1 1.0 C16 A:MBU401 2.3 13.2 1.0 C18 A:MBU401 3.1 11.1 1.0 N04 A:MBU401 3.3 13.7 1.0 CD2 A:LEU321 3.3 10.8 1.0 O A:VAL48 3.3 13.9 1.0 CA A:SER49 3.3 10.6 1.0 C07 A:MBU401 3.4 11.0 1.0 C08 A:MBU401 3.4 10.3 1.0 CB A:SER49 3.5 10.7 1.0 C A:VAL48 3.9 12.2 1.0 N A:SER49 3.9 8.9 1.0 CB A:ALA47 4.2 15.1 1.0 C19 A:MBU401 4.2 13.6 1.0 N05 A:MBU401 4.3 14.8 1.0 CG1 A:ILE305 4.3 11.5 1.0 C05 A:MBU401 4.3 11.1 1.0 C09 A:MBU401 4.3 10.2 1.0 CG2 A:ILE305 4.4 9.9 1.0 C A:SER49 4.5 10.6 1.0 O A:SER49 4.6 8.9 1.0 CB A:ILE305 4.8 10.0 1.0 CG A:LEU321 4.8 10.4 1.0 C A:ALA47 4.8 10.5 1.0 OG A:SER49 4.9 9.9 1.0 O A:ALA47 4.9 11.6 1.0 CD1 A:ILE305 4.9 10.9 1.0

Fluorine binding site 4 out of 6 in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:20.7 occ:1.00 F01 B:MBU401 0.0 20.7 1.0 C17 B:MBU401 1.3 20.6 1.0 F03 B:MBU401 2.2 19.3 1.0 F02 B:MBU401 2.2 21.1 1.0 C16 B:MBU401 2.3 13.0 1.0 C18 B:MBU401 3.2 11.3 1.0 N04 B:MBU401 3.2 13.9 1.0 CD2 B:LEU321 3.2 11.3 1.0 O B:VAL48 3.4 13.9 1.0 CA B:SER49 3.5 8.8 1.0 C07 B:MBU401 3.5 9.3 1.0 C08 B:MBU401 3.6 9.2 1.0 CB B:SER49 3.8 10.8 1.0 C B:VAL48 3.9 10.9 1.0 CB B:ALA47 3.9 16.8 1.0 N B:SER49 4.0 11.0 1.0 N05 B:MBU401 4.2 13.9 1.0 C19 B:MBU401 4.2 13.6 1.0 C05 B:MBU401 4.4 10.6 1.0 CG1 B:ILE305 4.4 11.2 1.0 CG2 B:ILE305 4.5 10.7 1.0 C09 B:MBU401 4.6 7.4 1.0 C B:ALA47 4.6 14.0 1.0 C B:SER49 4.7 8.5 1.0 CG B:LEU321 4.7 11.5 1.0 O B:ALA47 4.8 13.5 1.0 O B:SER49 4.8 9.7 1.0 CB B:ILE305 4.8 9.8 1.0 N B:VAL48 4.9 11.4 1.0 CA B:ALA47 5.0 12.8 1.0 CD1 B:ILE305 5.0 12.0 1.0

Fluorine binding site 5 out of 6 in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:21.1 occ:1.00 F02 B:MBU401 0.0 21.1 1.0 C17 B:MBU401 1.4 20.6 1.0 F03 B:MBU401 2.1 19.3 1.0 F01 B:MBU401 2.2 20.7 1.0 C16 B:MBU401 2.4 13.0 1.0 C07 B:MBU401 3.0 9.3 1.0 C18 B:MBU401 3.0 11.3 1.0 C05 B:MBU401 3.1 10.6 1.0 C06 B:MBU401 3.3 8.9 1.0 N04 B:MBU401 3.6 13.9 1.0 CD2 B:LEU321 3.6 11.3 1.0 C08 B:MBU401 3.7 9.2 1.0 C04 B:MBU401 3.9 8.0 1.0 C19 B:MBU401 4.3 13.6 1.0 O B:HOH708 4.3 35.1 1.0 CE1 B:TYR260 4.3 18.9 1.0 C09 B:MBU401 4.5 7.4 1.0 N05 B:MBU401 4.5 13.9 1.0 CD1 B:LEU321 4.5 14.8 1.0 CD1 B:TYR260 4.5 15.2 1.0 C11 B:MBU401 4.5 8.2 1.0 CD1 B:ILE305 4.6 12.0 1.0 CG B:LEU321 4.7 11.5 1.0 CG1 B:ILE305 4.7 11.2 1.0 C01 B:MBU401 4.8 11.0 1.0 C03 B:MBU401 4.8 10.4 1.0 O B:HOH770 4.8 38.4 1.0 CB B:ALA47 4.9 16.8 1.0

Fluorine binding site 6 out of 6 in the Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:19.3 occ:1.00 F03 B:MBU401 0.0 19.3 1.0 C17 B:MBU401 1.3 20.6 1.0 F02 B:MBU401 2.1 21.1 1.0 F01 B:MBU401 2.2 20.7 1.0 C16 B:MBU401 2.4 13.0 1.0 N04 B:MBU401 2.7 13.9 1.0 CB B:ALA47 3.2 16.8 1.0 O B:HOH770 3.4 38.4 1.0 C18 B:MBU401 3.7 11.3 1.0 CD2 B:LEU321 3.8 11.3 1.0 N05 B:MBU401 4.0 13.9 1.0 C07 B:MBU401 4.4 9.3 1.0 O B:HOH708 4.4 35.1 1.0 C19 B:MBU401 4.5 13.6 1.0 CA B:ALA47 4.5 12.8 1.0 CB B:ALA65 4.6 13.0 1.0 C B:ALA47 4.8 14.0 1.0 O B:ALA47 4.8 13.5 1.0 C06 B:MBU401 4.9 8.9 1.0 C05 B:MBU401 4.9 10.6 1.0 O B:HOH710 4.9 19.9 1.0 CG B:LEU321 5.0 11.5 1.0

K.B.Teuscher, K.M.Meyers, Q.Wei, J.J.Mills, J.Tian, J.Alvarado, J.Sai, M.Van Meveren, T.M.South, T.A.Rietz, B.Zhao, W.J.Moore, G.M.Stott, W.P.Tansey, T.Lee, S.W.Fesik. Discovery of Potent Orally Bioavailable Wd Repeat Domain 5 (WDR5) Inhibitors Using A Pharmacophore-Based Optimization. J.Med.Chem. V. 65 6287 2022.
ISSN: ISSN 0022-2623
PubMed: 35436124
DOI: 10.1021/ACS.JMEDCHEM.2C00195