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

Resolution Low / High (Å)	27.51 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.825, 56.846, 64.786, 107.93, 91.21, 114.29
R / Rfree (%)	16.7 / 19.4

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 6uif). 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: 6uif:
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:36.5 occ:1.00 CL1 A:Q8P401 0.0 36.5 1.0 C06 A:Q8P401 1.7 28.4 1.0 C01 A:Q8P401 2.7 22.4 1.0 C05 A:Q8P401 2.7 29.1 1.0 O01 A:Q8P401 2.9 30.9 1.0 O A:HOH620 3.5 33.4 1.0 O A:HOH511 3.6 32.2 1.0 C02 A:Q8P401 4.0 19.6 1.0 C04 A:Q8P401 4.0 22.2 1.0 CB A:VAL268 4.1 20.5 1.0 CG1 A:VAL268 4.1 17.7 1.0 NZ A:LYS272 4.2 40.5 1.0 CB A:PRO224 4.4 18.2 1.0 CE A:LYS272 4.5 37.2 1.0 C03 A:Q8P401 4.5 15.6 1.0 CA A:VAL268 4.7 18.9 1.0 CG A:PRO224 4.7 19.1 1.0 O A:HOH630 4.7 25.7 1.0 O A:VAL268 4.9 23.1 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:31.5 occ:1.00 CL1 B:Q8P401 0.0 31.5 1.0 C06 B:Q8P401 1.7 20.4 1.0 C01 B:Q8P401 2.7 23.3 1.0 C05 B:Q8P401 2.7 22.5 1.0 O01 B:Q8P401 3.0 25.6 1.0 O B:HOH506 3.6 33.3 1.0 O B:HOH658 3.6 31.0 1.0 O B:HOH504 3.8 29.6 1.0 CB B:VAL268 3.9 20.2 1.0 C02 B:Q8P401 4.0 18.5 1.0 CG1 B:VAL268 4.0 18.1 1.0 C04 B:Q8P401 4.0 17.0 1.0 CE B:LYS272 4.3 30.7 1.0 CA B:VAL268 4.4 17.1 1.0 O B:HOH648 4.4 16.9 1.0 C03 B:Q8P401 4.5 13.0 1.0 CB B:PRO224 4.6 18.9 1.0 O B:VAL268 4.7 19.5 1.0 CG B:PRO224 4.7 18.6 1.0 CD B:LYS272 4.8 22.1 1.0 CG B:LYS272 4.9 19.2 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