Chlorine in PDB 6uj4: 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: 6uj4 was solved by B.Zhao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.81 / 1.53
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.674, 96.527, 64.944, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.8

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 6uj4). 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: 6uj4:
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:28.6 occ:1.00 CL1 A:Q8S401 0.0 28.6 1.0 C06 A:Q8S401 1.7 17.1 1.0 C01 A:Q8S401 2.7 12.4 1.0 C05 A:Q8S401 2.7 15.3 1.0 O01 A:Q8S401 3.0 16.9 1.0 O A:HOH501 3.5 21.4 1.0 O A:HOH882 3.8 32.2 1.0 CB A:VAL268 3.9 11.3 1.0 NZ A:LYS272 3.9 31.9 1.0 C02 A:Q8S401 3.9 12.7 1.0 C04 A:Q8S401 4.0 12.2 1.0 CG1 A:VAL268 4.0 14.9 1.0 CA A:VAL268 4.4 7.6 1.0 C03 A:Q8S401 4.5 13.7 1.0 O A:VAL268 4.6 10.8 1.0 O A:HOH617 4.6 10.8 1.0 CD A:LYS272 4.8 22.6 1.0 CE A:LYS272 4.8 29.6 1.0 CB A:PRO224 4.9 11.7 1.0 CG A:PRO224 5.0 11.7 1.0 C A:VAL268 5.0 9.1 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:30.8 occ:1.00 CL1 B:Q8S401 0.0 30.8 1.0 C06 B:Q8S401 1.7 18.6 1.0 C01 B:Q8S401 2.7 12.3 1.0 C05 B:Q8S401 2.8 16.6 1.0 O01 B:Q8S401 3.1 17.3 1.0 O B:HOH573 3.5 29.7 1.0 O B:HOH787 3.5 25.7 1.0 CB B:VAL268 3.9 11.7 1.0 C02 B:Q8S401 4.0 11.9 1.0 CG1 B:VAL268 4.0 15.2 1.0 C04 B:Q8S401 4.0 10.7 1.0 CE B:LYS272 4.2 29.6 1.0 CA B:VAL268 4.5 6.7 1.0 C03 B:Q8S401 4.5 10.6 1.0 NZ B:LYS272 4.6 31.6 1.0 O B:HOH688 4.6 10.9 1.0 O B:VAL268 4.7 10.8 1.0 CB B:PRO224 4.8 11.4 1.0 CG B:PRO224 4.9 7.5 1.0 CG B:LYS272 5.0 6.6 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