Bromine in PDB 5ti3: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468, PDB code: 5ti3 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)	38.31 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.130, 43.890, 78.530, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 19.4

The binding sites of Bromine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468 (pdb code 5ti3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468, PDB code: 5ti3:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br205 b:48.4 occ:1.00 BR1 A:7CG205 0.0 48.4 1.0 C04 A:7CG205 1.9 40.1 1.0 C06 A:7CG205 2.7 37.3 1.0 H061 A:7CG205 2.8 44.8 1.0 H111 A:7CG205 2.8 33.8 1.0 C03 A:7CG205 2.9 34.4 1.0 O A:HOH337 3.1 19.5 1.0 H231 A:7CG205 3.4 28.2 1.0 N11 A:7CG205 3.4 28.2 1.0 S02 A:7CG205 3.5 30.5 1.0 O24 A:7CG205 3.7 31.8 1.0 C23 A:7CG205 4.0 23.5 1.0 C07 A:7CG205 4.1 35.1 1.0 C12 A:7CG205 4.1 25.5 1.0 C10 A:7CG205 4.2 33.5 1.0 C08 A:7CG205 4.6 33.7 1.0 H071 A:7CG205 4.8 42.2 1.0 H101 A:7CG205 5.0 40.2 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 17503468 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br205 b:33.4 occ:1.00 BR2 A:7CG205 0.0 33.4 1.0 C08 A:7CG205 1.8 33.7 1.0 C10 A:7CG205 2.7 33.5 1.0 H101 A:7CG205 2.8 40.2 1.0 C07 A:7CG205 2.8 35.1 1.0 H071 A:7CG205 2.9 42.2 1.0 SD A:MET149 3.0 16.6 1.0 HD12 A:ILE146 3.0 32.4 1.0 HA A:ILE146 3.4 10.5 1.0 HB A:ILE146 3.5 10.9 1.0 HD11 A:ILE146 3.6 32.4 1.0 HE3 A:MET149 3.6 9.5 1.0 HB3 A:ASP145 3.6 15.6 1.0 HG2 A:PRO82 3.6 9.0 1.0 HG3 A:PRO82 3.6 9.0 1.0 HH2 A:TRP81 3.7 10.7 1.0 CD1 A:ILE146 3.7 27.0 1.0 HZ2 A:TRP81 3.9 9.1 1.0 CE A:MET149 3.9 7.9 1.0 CH2 A:TRP81 4.0 8.9 1.0 CA A:ILE146 4.0 8.7 1.0 C03 A:7CG205 4.0 34.4 1.0 CG A:PRO82 4.1 7.5 1.0 C06 A:7CG205 4.1 37.3 1.0 CZ2 A:TRP81 4.1 7.6 1.0 N A:ILE146 4.1 10.0 1.0 HB2 A:ASP145 4.1 15.6 1.0 CB A:ILE146 4.2 9.1 1.0 H A:ILE146 4.2 12.0 1.0 CB A:ASP145 4.3 13.0 1.0 C A:ASP145 4.4 10.1 1.0 HD13 A:ILE146 4.5 32.4 1.0 HB3 A:PRO82 4.5 11.6 1.0 HE1 A:MET149 4.5 9.5 1.0 CG1 A:ILE146 4.5 13.4 1.0 C04 A:7CG205 4.5 40.1 1.0 HE2 A:MET149 4.6 9.5 1.0 CG A:MET149 4.6 7.7 1.0 O A:HOH385 4.6 14.0 1.0 HG3 A:MET149 4.8 9.2 1.0 O A:ASP145 4.8 9.3 1.0 CZ3 A:TRP81 4.8 8.8 1.0 CB A:PRO82 4.8 9.7 1.0 H061 A:7CG205 4.9 44.8 1.0 HB2 A:MET149 4.9 8.0 1.0 HG12 A:ILE146 4.9 16.1 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