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

Protein crystallography data

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

Other elements in 6e23:

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

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 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: 6e23:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6e23

Go back to Fluorine Binding Sites List in 6e23
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:23.4
occ:1.00
F1 A:HLJ401 0.0 23.4 1.0
C15 A:HLJ401 1.4 22.3 1.0
N2 A:HLJ401 2.3 22.9 1.0
C16 A:HLJ401 2.4 17.1 1.0
CA A:ALA65 3.2 17.1 1.0
CB A:ALA65 3.4 19.2 1.0
CA A:GLY89 3.4 17.4 1.0
C13 A:HLJ401 3.5 18.7 1.0
C A:GLY89 3.5 19.6 1.0
C17 A:HLJ401 3.6 16.5 1.0
O A:ILE90 3.6 19.9 1.0
N A:ILE90 3.7 15.2 1.0
N A:ALA65 3.8 17.4 1.0
OD2 A:ASP107 4.0 35.1 1.0
C A:ILE90 4.0 16.1 1.0
C12 A:HLJ401 4.0 14.8 1.0
O A:GLY89 4.1 17.0 1.0
C A:ALA65 4.3 20.1 1.0
O A:SER64 4.4 16.2 1.0
C A:SER64 4.4 16.9 1.0
CA A:ILE90 4.5 14.8 1.0
O A:ALA65 4.5 21.8 1.0
N A:GLY89 4.6 21.0 1.0
CG A:ASP107 4.6 29.7 1.0
N A:SER91 4.7 16.6 1.0
C14 A:HLJ401 4.7 21.2 1.0
OD1 A:ASP107 4.8 29.5 1.0
CA A:SER91 5.0 16.5 1.0
OG A:SER91 5.0 39.9 1.0

Fluorine binding site 2 out of 2 in 6e23

Go back to Fluorine Binding Sites List in 6e23
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:25.6
occ:1.00
F1 B:HLJ401 0.0 25.6 1.0
C15 B:HLJ401 1.4 20.7 1.0
N2 B:HLJ401 2.3 20.7 1.0
C16 B:HLJ401 2.3 20.5 1.0
CA B:ALA65 3.2 22.4 1.0
CB B:ALA65 3.4 18.7 1.0
CA B:GLY89 3.4 20.4 1.0
O B:HOH669 3.4 35.9 1.0
C13 B:HLJ401 3.5 18.6 1.0
O B:ILE90 3.5 20.7 1.0
C B:GLY89 3.5 22.4 1.0
O B:HOH622 3.5 39.8 1.0
C17 B:HLJ401 3.6 18.5 1.0
N B:ILE90 3.6 16.2 1.0
N B:ALA65 3.8 19.0 1.0
C B:ILE90 3.9 15.2 1.0
C12 B:HLJ401 4.0 14.6 1.0
OD2 B:ASP107 4.2 31.1 1.0
O B:HOH504 4.2 39.0 1.0
O B:GLY89 4.2 20.1 1.0
O B:SER64 4.3 20.9 1.0
C B:SER64 4.3 18.6 1.0
C B:ALA65 4.4 25.1 1.0
CA B:ILE90 4.4 15.6 1.0
O B:ALA65 4.5 24.6 1.0
N B:SER91 4.5 15.6 0.4
N B:SER91 4.6 14.8 0.6
N B:GLY89 4.6 21.7 1.0
CG B:ASP107 4.6 27.2 1.0
OD1 B:ASP107 4.7 27.6 1.0
C14 B:HLJ401 4.7 22.8 1.0
O B:HOH716 4.8 47.7 1.0
CA B:SER91 4.8 14.6 0.6
CA B:SER91 4.9 16.5 0.4
O B:HOH628 5.0 24.4 1.0

Reference:

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
Page generated: Sun Dec 13 12:48:42 2020

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