Chlorine 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:

Bromine

(Br)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonmides As Inhibitors of the WDR5-Myc Interaction, PDB code: 6uik:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:44.2 occ:1.00 CL1 A:Q8M401 0.0 44.2 1.0 C06 A:Q8M401 1.7 30.1 1.0 C01 A:Q8M401 2.7 22.9 1.0 C05 A:Q8M401 2.7 28.3 1.0 O01 A:Q8M401 3.0 33.3 1.0 O A:HOH801 3.2 35.2 1.0 C02 A:Q8M401 4.0 19.0 1.0 C04 A:Q8M401 4.0 18.6 1.0 O A:HOH548 4.0 36.1 1.0 CB A:VAL268 4.1 14.6 1.0 CG1 A:VAL268 4.2 20.4 1.0 CE A:LYS272 4.3 36.1 1.0 NZ A:LYS272 4.4 40.4 1.0 O A:HOH684 4.4 22.1 1.0 C03 A:Q8M401 4.5 16.7 1.0 CA A:VAL268 4.6 13.3 1.0 CB A:PRO224 4.7 23.0 1.0 O A:VAL268 4.7 20.3 1.0 CD A:LYS272 4.9 28.5 1.0 CG A:PRO224 4.9 22.1 1.0 CG A:LYS272 5.0 23.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:31.5 occ:1.00 CL1 B:Q8M401 0.0 31.5 1.0 C06 B:Q8M401 1.7 23.4 1.0 C01 B:Q8M401 2.7 21.1 1.0 C05 B:Q8M401 2.7 24.6 1.0 O01 B:Q8M401 3.0 28.8 1.0 O B:HOH839 3.0 36.9 1.0 O B:HOH840 3.2 54.4 1.0 O B:HOH642 3.4 41.6 1.0 CB B:VAL268 3.9 16.4 1.0 C02 B:Q8M401 4.0 17.3 1.0 CE B:LYS272 4.0 29.8 1.0 CG1 B:VAL268 4.0 21.9 1.0 C04 B:Q8M401 4.0 22.6 1.0 CA B:VAL268 4.1 16.0 1.0 O B:HOH575 4.2 34.5 1.0 O B:HOH639 4.2 20.9 1.0 O B:VAL268 4.3 23.4 1.0 C03 B:Q8M401 4.5 16.8 1.0 NZ B:LYS272 4.6 31.9 1.0 CD B:LYS272 4.7 29.3 1.0 CG B:LYS272 4.7 24.8 1.0 C B:VAL268 4.7 20.9 1.0 CB B:PRO224 4.9 20.6 1.0 CG B:PRO224 4.9 19.4 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