Chlorine in PDB 6e23: Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity

The structure of Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity, PDB code: 6e23 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)	36.42 / 1.66
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.888, 54.215, 64.517, 70.19, 88.80, 74.41
R / Rfree (%)	18.2 / 21

The structure of Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity (pdb code 6e23). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity, PDB code: 6e23:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:37.2 occ:1.00 CL1 A:HLJ401 0.0 37.2 1.0 C5 A:HLJ401 1.7 29.9 1.0 C4 A:HLJ401 2.7 27.9 1.0 C6 A:HLJ401 2.7 35.2 1.0 CL2 A:HLJ401 3.1 39.8 1.0 CD2 A:PHE133 3.7 16.5 1.0 CE2 A:PHE133 3.8 16.1 1.0 CZ A:PHE149 3.8 33.2 1.0 CB A:PRO173 3.9 16.3 1.0 CG A:PHE133 3.9 14.6 1.0 CE1 A:PHE149 3.9 24.0 1.0 CZ A:PHE133 3.9 18.1 1.0 C7 A:HLJ401 4.0 36.1 1.0 C3 A:HLJ401 4.0 25.4 1.0 O A:VAL174 4.0 20.4 1.0 CD1 A:PHE133 4.1 21.0 1.0 CE1 A:PHE133 4.1 21.7 1.0 SG A:CYS261 4.2 23.9 1.0 CA A:SER175 4.2 18.9 1.0 C A:VAL174 4.4 20.6 1.0 CB A:SER175 4.5 18.2 1.0 C8 A:HLJ401 4.5 34.0 1.0 CE2 A:PHE149 4.5 41.5 1.0 N A:SER175 4.6 16.9 1.0 CB A:PHE133 4.6 20.5 1.0 CD1 A:PHE149 4.6 28.9 1.0 C A:PRO173 4.7 21.4 1.0 O A:PRO173 4.9 20.1 1.0 CA A:PRO173 4.9 20.5 1.0 N A:VAL174 4.9 19.3 1.0 CG A:PRO173 5.0 20.5 1.0

Chlorine binding site 2 out of 4 in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:39.8 occ:1.00 CL2 A:HLJ401 0.0 39.8 1.0 C6 A:HLJ401 1.7 35.2 1.0 C7 A:HLJ401 2.7 36.1 1.0 C5 A:HLJ401 2.7 29.9 1.0 CL1 A:HLJ401 3.1 37.2 1.0 CB A:TYR191 3.5 21.3 1.0 SG A:CYS261 3.8 23.9 1.0 N A:TYR191 3.9 22.0 1.0 C8 A:HLJ401 4.0 34.0 1.0 C4 A:HLJ401 4.0 27.9 1.0 CD1 A:TYR191 4.0 31.6 1.0 CB A:SER175 4.0 18.2 1.0 CA A:TYR191 4.1 20.6 1.0 O A:PRO173 4.2 20.1 1.0 CG A:TYR191 4.2 20.6 1.0 CB A:PRO173 4.4 16.3 1.0 C3 A:HLJ401 4.5 25.4 1.0 CA A:SER175 4.7 18.9 1.0 C A:PRO173 4.7 21.4 1.0 OG A:SER175 4.9 18.2 1.0 C A:SER190 4.9 18.4 1.0 N A:SER175 4.9 16.9 1.0 O A:VAL217 5.0 20.9 1.0

Chlorine binding site 3 out of 4 in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:40.6 occ:1.00 CL1 B:HLJ401 0.0 40.6 1.0 C5 B:HLJ401 1.7 29.6 1.0 C6 B:HLJ401 2.7 29.7 1.0 C4 B:HLJ401 2.7 24.0 1.0 CL2 B:HLJ401 3.1 45.5 1.0 CB B:PRO173 3.8 19.2 1.0 CE1 B:PHE149 3.8 25.7 1.0 CE2 B:PHE133 3.9 17.1 1.0 CD2 B:PHE133 3.9 17.5 1.0 CZ B:PHE149 3.9 34.1 1.0 C7 B:HLJ401 4.0 29.7 1.0 C3 B:HLJ401 4.0 19.5 1.0 CG B:PHE133 4.1 18.6 1.0 CZ B:PHE133 4.1 19.2 1.0 O B:VAL174 4.1 18.8 1.0 CA B:SER175 4.2 15.9 1.0 SG B:CYS261 4.2 22.4 1.0 CD1 B:PHE133 4.2 22.2 1.0 CE1 B:PHE133 4.2 22.8 1.0 C B:VAL174 4.4 21.3 1.0 CB B:SER175 4.4 18.4 1.0 N B:SER175 4.5 15.6 1.0 C8 B:HLJ401 4.5 21.2 1.0 CD1 B:PHE149 4.6 22.4 1.0 C B:PRO173 4.6 18.0 1.0 O B:PRO173 4.7 19.0 1.0 CE2 B:PHE149 4.8 38.1 1.0 CB B:PHE133 4.8 17.6 1.0 CA B:PRO173 4.8 18.9 1.0 N B:VAL174 4.8 14.5 1.0 CG B:PRO173 4.9 17.6 1.0

Chlorine binding site 4 out of 4 in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:45.5 occ:1.00 CL2 B:HLJ401 0.0 45.5 1.0 C6 B:HLJ401 1.7 29.7 1.0 C7 B:HLJ401 2.7 29.7 1.0 C5 B:HLJ401 2.7 29.6 1.0 CL1 B:HLJ401 3.1 40.6 1.0 CB B:TYR191 3.6 20.3 1.0 SG B:CYS261 3.7 22.4 1.0 N B:TYR191 3.8 18.1 1.0 CB B:SER175 3.8 18.4 1.0 C8 B:HLJ401 4.0 21.2 1.0 C4 B:HLJ401 4.0 24.0 1.0 CA B:TYR191 4.0 23.9 1.0 O B:PRO173 4.3 19.0 1.0 CD1 B:TYR191 4.3 24.5 1.0 CG B:TYR191 4.3 23.9 1.0 C3 B:HLJ401 4.5 19.5 1.0 OG B:SER175 4.6 22.4 1.0 CA B:SER175 4.6 15.9 1.0 CB B:PRO173 4.7 19.2 1.0 C B:SER190 4.7 19.7 1.0 N B:SER175 4.8 15.6 1.0 O B:VAL217 4.9 23.2 1.0 C B:PRO173 4.9 18.0 1.0 C2 B:EPE402 5.0 55.3 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