Fluorine in PDB 6e22: 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: 6e22 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)	44.60 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.684, 53.635, 65.310, 108.03, 90.15, 106.27
R / Rfree (%)	15.9 / 18

The binding sites of Fluorine atom in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity (pdb code 6e22). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Displacement of WDR5 From Chromatin By A Pharmacological Win Site Inhibitor with Picomolar Affinity, PDB code: 6e22:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 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 Fluorine with other atoms in the F 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:F401 b:12.8 occ:1.00 F1 A:HLS401 0.0 12.8 1.0 C10 A:HLS401 1.4 10.2 1.0 C9 A:HLS401 2.3 10.5 1.0 C11 A:HLS401 2.3 12.2 1.0 C12 A:HLS401 2.8 12.6 1.0 CB A:SER28 3.0 9.4 1.0 N2 A:HLS401 3.1 11.8 1.0 O A:HOH718 3.3 14.8 1.0 O A:HOH674 3.3 15.3 1.0 CB A:SER70 3.4 10.1 1.0 CA A:SER70 3.5 8.4 1.0 O A:HOH872 3.5 16.2 1.0 OG A:SER70 3.6 10.1 1.0 C16 A:HLS401 3.6 6.7 1.0 C8 A:HLS401 3.6 9.6 1.0 O A:SER70 3.7 10.4 1.0 CA A:SER28 3.8 7.2 1.0 C A:SER70 4.1 7.9 1.0 C7 A:HLS401 4.1 8.5 1.0 OG A:SER28 4.1 11.7 1.0 O A:SER28 4.3 9.3 1.0 O A:HOH965 4.3 24.0 1.0 C13 A:HLS401 4.4 9.4 1.0 O A:ILE69 4.4 11.6 1.0 C A:SER28 4.5 10.6 1.0 CE1 A:PHE112 4.6 9.1 1.0 N A:SER70 4.6 9.4 1.0 C A:ILE69 5.0 11.3 1.0 N A:SER28 5.0 8.9 1.0

Fluorine binding site 2 out of 2 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 Fluorine with other atoms in the F 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 B:F401 b:12.8 occ:1.00 F1 B:HLS401 0.0 12.8 1.0 C10 B:HLS401 1.4 8.7 1.0 C11 B:HLS401 2.3 8.5 1.0 C9 B:HLS401 2.3 11.9 1.0 C12 B:HLS401 2.8 11.6 1.0 CB B:SER28 3.0 13.3 1.0 O B:HOH756 3.1 15.8 1.0 N2 B:HLS401 3.2 10.0 1.0 O B:HOH693 3.3 16.5 1.0 O B:HOH818 3.4 18.9 1.0 CB B:SER70 3.4 10.3 1.0 CA B:SER70 3.4 9.1 1.0 OG B:SER70 3.5 12.4 1.0 C16 B:HLS401 3.6 8.3 1.0 C8 B:HLS401 3.6 12.3 1.0 O B:SER70 3.7 11.5 1.0 CA B:SER28 3.8 8.4 1.0 C B:SER70 4.0 11.2 1.0 C7 B:HLS401 4.1 12.4 1.0 OG B:SER28 4.1 15.9 1.0 O B:HOH906 4.3 26.4 1.0 O B:SER28 4.3 10.8 1.0 O B:ILE69 4.4 12.6 1.0 C13 B:HLS401 4.4 9.8 1.0 C B:SER28 4.5 10.8 1.0 CE1 B:PHE112 4.6 8.4 1.0 N B:SER70 4.6 8.3 1.0 C B:ILE69 4.9 8.0 1.0 N B:SER28 5.0 8.0 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