Fluorine in PDB 6u8l: Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction

The structure of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction, PDB code: 6u8l was solved by B.Zhao, F.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.51 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	134.650, 47.082, 113.052, 90.00, 117.91, 90.00
R / Rfree (%)	15.1 / 17.6

The structure of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Fluorine atom in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction (pdb code 6u8l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction, PDB code: 6u8l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.6 occ:1.00 F05 A:Q1P401 0.0 39.6 1.0 C04 A:Q1P401 1.3 37.3 1.0 C06 A:Q1P401 2.3 34.5 1.0 C03 A:Q1P401 2.4 37.9 1.0 O26 A:Q1P401 2.6 38.8 1.0 C02 A:Q1P401 2.7 39.5 1.0 C07 A:Q1P401 2.8 35.8 1.0 CG A:GLN289 3.2 31.6 1.0 NE2 A:GLN289 3.3 33.6 1.0 C10 A:Q1P401 3.6 34.1 1.0 C24 A:Q1P401 3.6 36.6 1.0 CD A:GLN289 3.7 33.4 1.0 O A:HOH743 3.9 38.5 1.0 C08 A:Q1P401 4.1 35.2 1.0 O01 A:Q1P401 4.1 41.6 1.0 C11 A:Q1P401 4.1 34.1 1.0 CD2 A:LEU288 4.2 26.5 1.0 C09 A:Q1P401 4.3 35.1 1.0 CB A:GLN289 4.5 29.7 1.0 O25 A:Q1P401 4.8 37.5 1.0 OE1 A:GLN289 4.9 34.5 1.0 CG A:LEU288 4.9 26.1 1.0

Fluorine binding site 2 out of 2 in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:38.7 occ:1.00 F05 B:Q1P401 0.0 38.7 1.0 C04 B:Q1P401 1.3 38.5 1.0 C06 B:Q1P401 2.3 37.7 1.0 C03 B:Q1P401 2.4 39.0 1.0 O B:HOH504 2.5 52.6 1.0 O26 B:Q1P401 2.7 40.1 1.0 C02 B:Q1P401 2.8 39.8 1.0 C07 B:Q1P401 2.8 36.9 1.0 CG B:GLN289 3.2 36.2 1.0 NE2 B:GLN289 3.3 37.7 1.0 C10 B:Q1P401 3.6 37.3 1.0 C24 B:Q1P401 3.6 38.2 1.0 CD B:GLN289 3.7 37.9 1.0 C08 B:Q1P401 4.0 36.9 1.0 C11 B:Q1P401 4.1 37.5 1.0 O01 B:Q1P401 4.1 41.1 1.0 CD2 B:LEU288 4.2 29.1 1.0 C09 B:Q1P401 4.3 36.7 1.0 CB B:GLN289 4.5 34.1 1.0 O25 B:Q1P401 4.8 38.7 1.0 CG B:LEU288 4.8 29.9 1.0 OE1 B:GLN289 4.9 39.4 1.0

J.D.Macdonald, S.Chacon Simon, C.Han, F.Wang, J.G.Shaw, J.E.Howes, J.Sai, J.Yuh, D.V.Camper, B.M.Alicie, J.Alvarado, S.Nikhar, W.G.Payne, E.R.Aho, J.Bauer, B.Zhao, J.Phan, L.R.Thomas, O.W.Rossanese, W.P.Tansey, A.G.Waterson, S.R.Stauffer, S.W.Fesik. Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the Wd Repeat-Containing Protein 5 (WDR5)-Myc Protein-Protein Interaction. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31724864
DOI: 10.1021/ACS.JMEDCHEM.9B01411