Bromine in PDB 5dx4: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Benzo[Cd]Indol-2(1H)-One Ligand

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Benzo[Cd]Indol-2(1H)-One Ligand, PDB code: 5dx4 was solved by Y.Zhang, M.Song, Z.Liu, X.Xue, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.06 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.830, 48.440, 77.420, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 23.9

The binding sites of Bromine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Benzo[Cd]Indol-2(1H)-One Ligand (pdb code 5dx4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Benzo[Cd]Indol-2(1H)-One Ligand, PDB code: 5dx4:

Bromine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Benzo[Cd]Indol-2(1H)-One Ligand


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 Benzo[Cd]Indol-2(1H)-One Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:25.3 occ:1.00 BRA A:E0C201 0.0 25.3 1.0 CAV A:E0C201 1.9 23.1 1.0 CAU A:E0C201 2.9 21.8 1.0 CAW A:E0C201 2.9 22.6 1.0 SD A:MET149 3.1 20.0 1.0 CD1 A:ILE146 3.7 18.9 1.0 CE A:MET149 3.9 20.0 1.0 N A:ILE146 4.1 18.6 1.0 CA A:ILE146 4.1 18.4 1.0 CAT A:E0C201 4.2 22.0 1.0 CAX A:E0C201 4.2 22.4 1.0 CB A:ILE146 4.2 18.5 1.0 CB A:ASP145 4.3 18.7 1.0 C A:ASP145 4.5 19.1 1.0 CG A:PRO82 4.5 19.3 1.0 CZ2 A:TRP81 4.5 25.7 1.0 CG1 A:ILE146 4.6 18.5 1.0 CH2 A:TRP81 4.6 24.8 1.0 CAY A:E0C201 4.7 22.4 1.0 C2 A:DMS203 4.8 37.5 1.0 CG A:MET149 4.8 19.7 1.0 O A:ASP145 4.8 19.4 1.0 O A:HOH324 4.9 15.4 1.0

X.Xue, Y.Zhang, Z.Liu, M.Song, Y.Xing, Q.Xiang, Z.Wang, Z.Tu, Y.Zhou, K.Ding, Y.Xu. Discovery of Benzo[Cd]Indol-2(1H)-Ones As Potent and Specific Bet Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem. V. 59 1565 2016.
ISSN: ISSN 0022-2623
PubMed: 26731490
DOI: 10.1021/ACS.JMEDCHEM.5B01511