Chlorine in PDB 6ujh: Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction

The structure of Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction, PDB code: 6ujh was solved by J.Phan, S.W.Fesik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.46 / 1.49
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	47.135, 47.274, 68.542, 89.98, 90.50, 104.35
R / Rfree (%)	14.6 / 16.9

The binding sites of Chlorine atom in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction (pdb code 6ujh). 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 Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction, PDB code: 6ujh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides 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 Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:22.6 occ:1.00 CL12 A:QBS401 0.0 22.6 1.0 C09 A:QBS401 1.7 19.9 1.0 C10 A:QBS401 2.7 17.7 1.0 C11 A:QBS401 2.7 20.1 1.0 CE2 A:PHE266 3.7 12.6 1.0 CD2 A:TYR228 3.8 17.6 1.0 CD1 A:LEU288 4.0 28.1 1.0 C08 A:QBS401 4.0 21.1 1.0 C07 A:QBS401 4.0 18.5 1.0 CD2 A:PHE266 4.1 12.3 1.0 CE2 A:TYR228 4.1 18.2 1.0 CB A:SER223 4.2 13.4 1.0 CD2 A:LEU288 4.2 26.7 1.0 CD2 A:LEU240 4.4 18.4 1.0 O B:HOH943 4.5 34.5 1.0 C05 A:QBS401 4.5 20.3 1.0 CZ A:PHE266 4.7 12.9 1.0 CG A:LEU288 4.7 24.8 1.0 O A:HOH868 4.8 38.1 1.0 OG A:SER223 4.8 12.2 1.0 CD1 A:LEU240 4.8 16.6 1.0 CG A:TYR228 4.8 16.4 1.0 CD A:PRO224 4.9 15.3 1.0

Chlorine binding site 2 out of 2 in the Discovery of Fragment-Inspired Heterocyclic Benzenesulfonamides 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 Benzenesulfonamides As Inhibitors of the WDR5-Myc Interaction within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:19.3 occ:1.00 CL12 B:QBS401 0.0 19.3 1.0 C09 B:QBS401 1.7 17.4 1.0 C11 B:QBS401 2.7 17.5 1.0 C10 B:QBS401 2.7 17.4 1.0 CD2 B:TYR228 3.7 12.8 1.0 CE2 B:PHE266 3.7 10.5 1.0 CE2 B:TYR228 3.9 12.5 1.0 CD1 B:LEU288 3.9 21.6 1.0 C08 B:QBS401 4.0 15.4 1.0 C07 B:QBS401 4.0 15.3 1.0 CD2 B:PHE266 4.1 9.4 1.0 CB B:SER223 4.2 11.0 1.0 CD2 B:LEU288 4.2 20.5 1.0 CD2 B:LEU240 4.3 13.6 1.0 C1 B:DMS405 4.4 57.1 0.9 C05 B:QBS401 4.5 14.8 1.0 S B:DMS405 4.6 59.2 0.9 O B:DMS405 4.6 57.4 0.9 CG B:LEU288 4.7 17.8 1.0 CZ B:PHE266 4.7 9.1 1.0 CD1 B:LEU240 4.7 11.3 1.0 O B:HOH890 4.8 24.7 1.0 CD B:PRO224 4.8 11.5 1.0 OG B:SER223 4.8 10.3 1.0 CG B:TYR228 4.8 12.5 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