Chlorine in PDB 6e1y: Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design

The structure of Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design, PDB code: 6e1y 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)	29.02 / 1.22
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.971, 61.573, 64.668, 110.47, 91.22, 112.27
R / Rfree (%)	17 / 18.2

The binding sites of Chlorine atom in the Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design (pdb code 6e1y). 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 Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design, PDB code: 6e1y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:31.1 occ:1.00 CL A:HLM401 0.0 31.1 1.0 C23 A:HLM401 1.8 23.9 1.0 C22 A:HLM401 2.9 23.5 1.0 C25 A:HLM401 2.9 17.0 1.0 H221 A:HLM401 3.0 28.2 1.0 HB2 A:PRO173 3.0 11.8 1.0 H251 A:HLM401 3.0 20.4 1.0 HB3 A:PRO173 3.2 11.8 1.0 O A:HOH670 3.3 21.6 1.0 HE1 A:PHE149 3.4 20.0 1.0 HG A:CYS261 3.4 13.2 1.0 CE1 A:PHE149 3.5 16.7 1.0 CB A:PRO173 3.5 9.8 1.0 HZ A:PHE149 3.5 22.3 1.0 CZ A:PHE149 3.6 18.6 1.0 HA A:SER175 3.6 10.9 1.0 CE2 A:PHE133 3.6 12.4 1.0 CD2 A:PHE133 3.7 10.3 1.0 HE2 A:PHE133 3.9 14.9 1.0 CZ A:PHE133 3.9 12.5 1.0 HD2 A:PHE133 3.9 12.4 1.0 CG A:PHE133 4.0 8.8 1.0 HB3 A:SER175 4.1 12.1 1.0 O A:VAL174 4.2 10.0 1.0 CD1 A:PHE149 4.2 13.8 1.0 CE1 A:PHE133 4.3 10.8 1.0 HZ A:PHE133 4.3 15.0 1.0 C21 A:HLM401 4.3 30.2 1.0 C19 A:HLM401 4.3 24.5 1.0 CD1 A:PHE133 4.3 10.0 1.0 CE2 A:PHE149 4.3 23.5 1.0 CA A:SER175 4.4 9.1 1.0 SG A:CYS261 4.4 11.0 1.0 C A:PRO173 4.5 9.1 1.0 C A:VAL174 4.5 8.8 1.0 HG2 A:PRO173 4.5 13.2 1.0 HD1 A:PHE149 4.6 16.6 1.0 CA A:PRO173 4.6 10.1 1.0 HB2 A:PHE133 4.6 10.0 1.0 N A:SER175 4.6 8.5 1.0 O A:PRO173 4.7 10.1 1.0 CG A:PRO173 4.7 11.0 1.0 CB A:SER175 4.7 10.1 1.0 HE2 A:PHE149 4.7 28.2 1.0 CB A:PHE133 4.8 8.3 1.0 C20 A:HLM401 4.8 27.7 1.0 HB3 A:PHE133 4.8 10.0 1.0 N A:VAL174 4.8 9.9 1.0 HE1 A:PHE133 4.8 12.9 1.0 HD1 A:PHE133 4.9 12.0 1.0 CG A:PHE149 4.9 12.3 1.0 CD2 A:PHE149 4.9 19.7 1.0 HB2 A:TYR191 5.0 16.0 1.0

Chlorine binding site 2 out of 2 in the Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of Potent 2-Aryl-6,7-Dihydro-5HPYRROLO[ 1,2-A]Imidazoles As WDR5 Win-Site Inhibitors Using Fragment-Based Methods and Structure- Based Design within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:36.3 occ:1.00 CL B:HLM401 0.0 36.3 1.0 C23 B:HLM401 1.8 28.4 1.0 C25 B:HLM401 2.8 19.4 1.0 HB2 B:PRO173 2.8 11.5 1.0 C22 B:HLM401 2.9 20.7 1.0 H251 B:HLM401 2.9 23.3 1.0 H221 B:HLM401 3.0 24.9 1.0 HB3 B:PRO173 3.2 11.5 1.0 O B:HOH623 3.4 19.1 1.0 HG B:CYS261 3.4 14.1 1.0 CB B:PRO173 3.5 9.6 1.0 HA B:SER175 3.5 9.5 1.0 HZ B:PHE149 3.6 21.9 1.0 CZ B:PHE149 3.7 18.2 1.0 CE2 B:PHE133 3.7 12.7 1.0 CD2 B:PHE133 3.8 11.7 1.0 CE1 B:PHE149 3.9 16.5 1.0 HE1 B:PHE149 3.9 19.8 1.0 HB3 B:SER175 3.9 11.1 1.0 HE2 B:PHE133 3.9 15.3 1.0 HD2 B:PHE133 3.9 14.0 1.0 CZ B:PHE133 4.1 10.9 1.0 O B:VAL174 4.1 9.2 1.0 CG B:PHE133 4.2 8.8 1.0 C19 B:HLM401 4.2 28.2 1.0 C21 B:HLM401 4.3 25.2 1.0 CE2 B:PHE149 4.3 20.2 1.0 CA B:SER175 4.3 7.9 1.0 C B:PRO173 4.4 8.9 1.0 HZ B:PHE133 4.4 13.1 1.0 SG B:CYS261 4.4 11.7 1.0 C B:VAL174 4.4 8.1 1.0 HG2 B:PRO173 4.5 13.2 1.0 CE1 B:PHE133 4.5 9.9 1.0 CD1 B:PHE133 4.5 10.5 1.0 N B:SER175 4.5 8.4 1.0 O B:PRO173 4.5 10.1 1.0 CA B:PRO173 4.5 10.6 1.0 CB B:SER175 4.6 9.2 1.0 CD1 B:PHE149 4.6 12.9 1.0 HE2 B:PHE149 4.6 24.2 1.0 CG B:PRO173 4.6 11.0 1.0 N B:VAL174 4.7 8.9 1.0 HB2 B:PHE133 4.7 10.8 1.0 HB2 B:TYR191 4.8 16.6 1.0 C20 B:HLM401 4.8 24.5 1.0 HB2 B:SER175 4.9 11.1 1.0 HB3 B:PHE133 4.9 10.8 1.0 CB B:PHE133 4.9 9.0 1.0 H B:VAL174 4.9 10.8 1.0 CD2 B:PHE149 5.0 14.9 1.0

E.R.Aho, J.Wang, R.D.Gogliotti, G.C.Howard, J.Phan, P.Acharya, J.D.Macdonald, K.Cheng, S.L.Lorey, B.Lu, S.Wenzel, A.M.Foshage, J.Alvarado, F.Wang, J.G.Shaw, B.Zhao, A.M.Weissmiller, L.R.Thomas, C.R.Vakoc, M.D.Hall, S.W.Hiebert, Q.Liu, S.R.Stauffer, S.W.Fesik, W.P.Tansey. Displacement of WDR5 From Chromatin By A Win Site Inhibitor with Picomolar Affinity. Cell Rep V. 26 2916 2019.
ISSN: ESSN 2211-1247
PubMed: 30865883
DOI: 10.1016/J.CELREP.2019.02.047