Fluorine in PDB 5ti4: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871, PDB code: 5ti4 was solved by J.-Y.Zhu, S.W.J.Ember, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.34 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.970, 44.010, 78.740, 90.00, 90.00, 90.00
R / Rfree (%)	13.1 / 18.5

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871 (pdb code 5ti4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871, PDB code: 5ti4:

Fluorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841871 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:38.4 occ:1.00 F10 A:7CM201 0.0 38.4 1.0 C09 A:7CM201 1.3 37.9 1.0 C05 A:7CM201 2.3 36.9 1.0 C07 A:7CM201 2.4 39.9 1.0 H051 A:7CM201 2.5 44.3 1.0 HB3 A:ASP145 2.6 16.1 1.0 HB2 A:ASP145 2.9 16.1 1.0 CL1 A:7CM201 3.0 46.5 1.0 CB A:ASP145 3.2 13.4 1.0 SD A:MET149 3.3 13.2 1.0 HA A:ILE146 3.5 12.3 1.0 N A:ILE146 3.5 10.6 1.0 C04 A:7CM201 3.6 35.4 1.0 HB A:ILE146 3.6 13.6 1.0 H A:ILE146 3.6 12.8 1.0 O A:HOH364 3.6 31.9 1.0 C06 A:7CM201 3.6 36.2 1.0 C A:ASP145 3.7 10.2 1.0 CA A:ILE146 3.9 10.2 1.0 O A:HOH391 4.0 16.0 1.0 C03 A:7CM201 4.1 32.7 1.0 CA A:ASP145 4.1 11.0 1.0 HD13 A:ILE146 4.1 18.4 1.0 HD12 A:ILE146 4.1 18.4 1.0 CB A:ILE146 4.2 11.4 1.0 O A:ASP145 4.3 10.6 1.0 CG A:ASP145 4.3 16.6 1.0 H041 A:7CM201 4.3 42.5 1.0 HE2 A:MET149 4.4 14.3 1.0 OD2 A:ASP145 4.4 18.5 1.0 H061 A:7CM201 4.5 43.4 1.0 HH2 A:TRP81 4.5 14.5 1.0 HZ2 A:TRP81 4.5 13.3 1.0 CD1 A:ILE146 4.5 15.3 1.0 CE A:MET149 4.6 12.0 1.0 HG3 A:MET149 4.6 11.0 1.0 CG A:MET149 4.7 9.2 1.0 HA A:ASP145 4.8 13.2 1.0 HG2 A:PRO82 4.9 10.2 1.0 CZ2 A:TRP81 4.9 11.1 1.0 CH2 A:TRP81 4.9 12.1 1.0 HG3 A:PRO82 5.0 10.2 1.0 H A:ASP145 5.0 13.1 1.0 N A:ASP145 5.0 10.9 1.0

B.K.Allen, S.Mehta, S.W.J.Ember, J.Y.Zhu, E.Schonbrunn, N.G.Ayad, S.C.Schurer. Identification of A Novel Class of BRD4 Inhibitors By Computational Screening and Binding Simulations. Acs Omega V. 2 4760 2017.
ISSN: ESSN 2470-1343
PubMed: 28884163
DOI: 10.1021/ACSOMEGA.7B00553