Fluorine in PDB 6ujj: Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction

The structure of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction, PDB code: 6ujj was solved by J.Phan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.21 / 1.73
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	81.482, 86.534, 39.746, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19

The binding sites of Fluorine atom in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction (pdb code 6ujj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction, PDB code: 6ujj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:93.5 occ:1.00 F15 A:QBP401 0.0 93.5 1.0 C14 A:QBP401 1.4 84.7 1.0 F17 A:QBP401 2.2 76.1 1.0 F16 A:QBP401 2.2 86.9 1.0 C2 A:QBP401 2.2 77.4 1.0 C3 A:QBP401 2.7 70.5 1.0 C1 A:QBP401 3.4 76.2 1.0 OH A:TYR228 3.7 73.4 1.0 OE1 A:GLN289 4.0 75.5 1.0 C4 A:QBP401 4.0 66.0 1.0 CZ A:TYR228 4.1 61.2 1.0 NE2 A:GLN289 4.3 57.8 1.0 C6 A:QBP401 4.6 72.4 1.0 CD A:GLN289 4.6 69.4 1.0 CE2 A:TYR228 4.6 50.5 1.0 CE1 A:TYR228 4.7 59.1 1.0 C5 A:QBP401 4.8 68.5 1.0 CD2 A:LEU288 4.9 42.6 1.0

Fluorine binding site 2 out of 3 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:86.9 occ:1.00 F16 A:QBP401 0.0 86.9 1.0 C14 A:QBP401 1.3 84.7 1.0 F17 A:QBP401 2.2 76.1 1.0 F15 A:QBP401 2.2 93.5 1.0 C2 A:QBP401 2.2 77.4 1.0 C1 A:QBP401 2.6 76.2 1.0 CD2 A:LEU240 3.3 44.0 1.0 C3 A:QBP401 3.5 70.5 1.0 CE1 A:TYR228 3.8 59.1 1.0 CZ A:TYR228 3.8 61.2 1.0 C6 A:QBP401 4.0 72.4 1.0 OH A:TYR228 4.0 73.4 1.0 CE A:LYS250 4.3 54.6 1.0 CD1 A:TYR228 4.3 55.2 1.0 CE2 A:TYR228 4.3 50.5 1.0 CD1 A:LEU249 4.4 54.2 1.0 CD2 A:LEU288 4.4 42.6 1.0 CG A:LEU240 4.5 36.4 1.0 CG A:LYS250 4.6 49.2 1.0 OE1 A:GLN289 4.6 75.5 1.0 C4 A:QBP401 4.6 66.0 1.0 CG A:TYR228 4.8 40.2 1.0 CD2 A:TYR228 4.8 47.3 1.0 C5 A:QBP401 4.8 68.5 1.0

Fluorine binding site 3 out of 3 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:76.1 occ:1.00 F17 A:QBP401 0.0 76.1 1.0 C14 A:QBP401 1.3 84.7 1.0 F16 A:QBP401 2.2 86.9 1.0 F15 A:QBP401 2.2 93.5 1.0 C2 A:QBP401 2.2 77.4 1.0 CD2 A:LEU288 3.0 42.6 1.0 C3 A:QBP401 3.0 70.5 1.0 OE1 A:GLN289 3.0 75.5 1.0 C1 A:QBP401 3.2 76.2 1.0 NE2 A:GLN289 3.4 57.8 1.0 CD A:GLN289 3.5 69.4 1.0 CE A:LYS250 3.9 54.6 1.0 C4 A:QBP401 4.2 66.0 1.0 CG A:LEU288 4.3 37.0 1.0 C6 A:QBP401 4.4 72.4 1.0 CD2 A:LEU240 4.4 44.0 1.0 O A:LEU288 4.6 37.5 1.0 NZ A:LYS250 4.7 61.1 1.0 CA A:GLN289 4.8 37.1 1.0 C5 A:QBP401 4.8 68.5 1.0 CG A:GLN289 4.9 67.1 1.0 C A:LEU288 4.9 34.2 1.0 CG A:LYS250 5.0 49.2 1.0 CD A:LYS250 5.0 48.5 1.0

S.Chacon Simon, F.Wang, L.R.Thomas, J.Phan, B.Zhao, E.T.Olejniczak, J.D.Macdonald, J.G.Shaw, C.Schlund, W.G.Payne, J.Creighton, S.Stauffer, A.G.Waterson, W.P.Tansey, S.W.Fesik. Discovery of Wd Repeat-Containing Protein 5 (WDR5)-Myc Inhibitors Using Fragment-Based Methods and Structure-Based Design. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32223236
DOI: 10.1021/ACS.JMEDCHEM.0C00224