Chlorine in PDB 6u8b: 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: 6u8b 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)	28.56 / 1.26
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.603, 47.166, 68.458, 88.20, 89.69, 75.09
R / Rfree (%)	13.2 / 15.9

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 Chlorine atom in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction (pdb code 6u8b). 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 and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction, PDB code: 6u8b:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:17.1 occ:1.00 CL7 A:Q1M401 0.0 17.1 1.0 C16 A:Q1M401 1.7 15.5 1.0 C18 A:Q1M401 2.7 15.1 1.0 C15 A:Q1M401 2.7 15.7 1.0 CD2 A:LEU240 3.7 11.1 1.0 O A:HOH1004 3.7 26.4 1.0 CE A:LYS250 3.8 11.2 1.0 CG A:LYS250 3.8 9.7 1.0 C08 A:Q1M401 4.0 14.4 1.0 C11 A:Q1M401 4.0 16.1 1.0 CG A:LEU288 4.1 9.2 1.0 CD1 A:LEU288 4.3 10.1 1.0 CD2 A:LEU288 4.4 10.0 1.0 CD A:LYS250 4.4 10.3 1.0 C09 A:Q1M401 4.5 15.3 1.0 O A:LEU288 4.5 8.2 1.0 OH A:TYR252 5.0 8.4 1.0 C A:LEU288 5.0 8.3 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401 b:19.4 occ:1.00 CL7 B:Q1M401 0.0 19.4 1.0 C16 B:Q1M401 1.7 16.6 1.0 C18 B:Q1M401 2.7 15.6 1.0 C15 B:Q1M401 2.7 16.2 1.0 CE B:LYS250 3.5 12.0 1.0 CG B:LYS250 3.6 9.4 1.0 CD2 B:LEU240 3.7 9.9 1.0 O B:HOH948 3.8 40.3 1.0 C08 B:Q1M401 4.0 14.3 1.0 C11 B:Q1M401 4.0 15.8 1.0 CD B:LYS250 4.2 10.2 1.0 CG B:LEU288 4.2 8.8 1.0 CD1 B:LEU288 4.3 9.6 1.0 O B:HOH826 4.3 28.6 1.0 C09 B:Q1M401 4.5 14.4 1.0 O B:LEU288 4.5 8.9 1.0 CD2 B:LEU288 4.5 9.8 1.0 NZ B:LYS250 4.8 12.5 1.0 CB B:LYS250 4.9 9.3 1.0 OH B:TYR252 4.9 8.3 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