Bromine in PDB 6uik: Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction

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

Resolution Low / High (Å)	28.98 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	134.263, 46.880, 112.842, 90.00, 117.39, 90.00
R / Rfree (%)	15.9 / 18.3

The structure of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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

Bromine binding site 1 out of 2 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:24.7 occ:1.00 BR1 A:Q8M401 0.0 24.7 1.0 C02 A:Q8M401 1.9 19.0 1.0 C03 A:Q8M401 2.8 16.7 1.0 C01 A:Q8M401 2.8 22.9 1.0 O A:TRP273 3.2 13.6 1.0 O A:SER267 3.5 14.5 1.0 N A:TRP273 3.6 14.4 1.0 CD2 A:PHE266 3.8 13.5 1.0 CA A:LYS272 3.8 15.8 1.0 C A:LYS272 3.8 15.3 1.0 CB A:LYS272 3.9 17.1 1.0 N A:SER267 3.9 11.1 1.0 CB A:PHE266 3.9 10.5 1.0 C A:TRP273 4.0 17.2 1.0 CD2 A:LEU288 4.1 19.5 1.0 C06 A:Q8M401 4.1 30.1 1.0 C04 A:Q8M401 4.2 18.6 1.0 CA A:PHE266 4.2 10.2 1.0 C A:SER267 4.2 14.0 1.0 CD1 A:LEU288 4.3 16.8 1.0 CB A:LEU288 4.4 18.7 1.0 CG A:PHE266 4.4 10.5 1.0 C A:PHE266 4.4 12.6 1.0 CA A:TRP273 4.4 17.6 1.0 CG A:LEU288 4.5 20.6 1.0 CG A:LYS272 4.5 23.0 1.0 O A:LYS272 4.6 18.2 1.0 C05 A:Q8M401 4.7 28.3 1.0 CA A:SER267 4.7 12.7 1.0 CD1 A:ILE274 4.8 15.6 1.0 CG1 A:VAL268 4.8 20.4 1.0 O A:HOH684 4.8 22.1 1.0 CE2 A:PHE266 4.9 14.8 1.0 N A:ILE274 5.0 12.6 1.0

Bromine binding site 2 out of 2 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Br401 b:23.5 occ:1.00 BR1 B:Q8M401 0.0 23.5 1.0 C02 B:Q8M401 1.9 17.3 1.0 C01 B:Q8M401 2.8 21.1 1.0 C03 B:Q8M401 2.9 16.8 1.0 O B:TRP273 3.1 16.2 1.0 O B:SER267 3.6 17.8 1.0 N B:TRP273 3.6 16.8 1.0 CB B:PHE266 3.8 13.6 1.0 N B:SER267 3.8 12.7 1.0 C B:LYS272 3.8 17.5 1.0 CD2 B:PHE266 3.8 13.8 1.0 CA B:LYS272 3.9 17.3 1.0 C B:TRP273 3.9 16.7 1.0 CB B:LYS272 3.9 19.4 1.0 CA B:PHE266 4.0 11.9 1.0 CD2 B:LEU288 4.0 17.3 1.0 CD1 B:LEU288 4.1 17.4 1.0 C06 B:Q8M401 4.1 23.4 1.0 C04 B:Q8M401 4.2 22.6 1.0 C B:PHE266 4.3 20.5 1.0 C B:SER267 4.3 16.1 1.0 CB B:LEU288 4.3 25.2 1.0 CG B:PHE266 4.3 12.5 1.0 CA B:TRP273 4.3 17.0 1.0 CG B:LEU288 4.4 16.4 1.0 O B:LYS272 4.5 17.4 1.0 CG B:LYS272 4.5 24.8 1.0 CD1 B:ILE274 4.6 15.5 1.0 CA B:SER267 4.6 14.5 1.0 C05 B:Q8M401 4.7 24.6 1.0 N B:ILE274 4.8 12.8 1.0 CE2 B:PHE266 4.9 13.3 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