Fluorine in PDB 5crz: 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: 5crz 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)	40.52 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.920, 47.340, 78.370, 90.00, 90.00, 90.00
R / Rfree (%)	22.6 / 25.7

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Benzo[Cd]Indol-2(1H)-One Ligand 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 Benzo[Cd]Indol-2(1H)-One Ligand (pdb code 5crz). 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 Benzo[Cd]Indol-2(1H)-One Ligand, PDB code: 5crz:

Fluorine 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 Fluorine with other atoms in the F 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:F204 b:28.9 occ:1.00 FBA A:EB7204 0.0 28.9 1.0 CAW A:EB7204 1.3 27.9 1.0 CAX A:EB7204 2.3 27.6 1.0 CAV A:EB7204 2.3 27.9 1.0 CB A:ASP145 3.2 26.0 1.0 N A:ILE146 3.3 25.0 1.0 SD A:MET149 3.6 27.9 1.0 CAY A:EB7204 3.6 27.1 1.0 CAU A:EB7204 3.6 27.6 1.0 C A:ASP145 3.6 25.6 1.0 CA A:ILE146 3.8 24.8 1.0 O A:HOH331 3.9 18.4 1.0 CA A:ASP145 4.0 26.0 1.0 CAR A:EB7204 4.1 26.9 1.0 CB A:ILE146 4.1 24.6 1.0 O A:ASP145 4.2 25.9 1.0 CG A:ASP145 4.4 26.3 1.0 CD1 A:ILE146 4.5 24.7 1.0 OD2 A:ASP145 4.5 26.7 1.0 N A:ASP145 4.8 26.3 1.0 CG A:MET149 4.9 27.2 1.0 CG1 A:ILE146 4.9 24.6 1.0 CE A:MET149 4.9 27.3 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