Bromine in PDB 6g0f: BRD4 (BD1) in Complex with Docking-Derived Ligand

The structure of BRD4 (BD1) in Complex with Docking-Derived Ligand, PDB code: 6g0f was solved by J.Pretzel, L.Humbeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.26 / 1.62
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.529, 44.329, 78.517, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22.9

The structure of BRD4 (BD1) in Complex with Docking-Derived Ligand also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Bromine atom in the BRD4 (BD1) in Complex with Docking-Derived Ligand (pdb code 6g0f). 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 BRD4 (BD1) in Complex with Docking-Derived Ligand, PDB code: 6g0f:

Bromine binding site 1 out of 1 in the BRD4 (BD1) in Complex with Docking-Derived Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of BRD4 (BD1) in Complex with Docking-Derived Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:40.3 occ:0.70 BR A:EGH202 0.0 40.3 0.7 C24 A:EGH202 1.9 21.4 0.7 C23 A:EGH202 2.8 25.6 0.7 C18 A:EGH202 2.9 29.4 0.7 SD A:MET149 3.1 22.5 1.0 CB A:ASP145 4.0 22.9 1.0 N A:ILE146 4.1 17.1 1.0 CE A:MET149 4.1 17.2 1.0 C22 A:EGH202 4.1 23.6 0.7 CD1 A:ILE146 4.2 21.4 1.0 CH2 A:TRP81 4.2 23.0 1.0 C19 A:EGH202 4.2 25.9 0.7 CZ2 A:TRP81 4.2 23.4 1.0 CA A:ILE146 4.2 15.9 1.0 CG A:PRO82 4.3 18.9 1.0 CB A:ILE146 4.3 19.2 1.0 C A:ASP145 4.4 20.3 1.0 O A:HOH382 4.4 23.7 1.0 C20 A:EGH202 4.6 24.0 0.7 CG A:MET149 4.8 14.7 1.0 O A:ASP145 4.9 19.8 1.0 C06 A:EGH202 4.9 21.3 0.7 CG1 A:ILE146 4.9 19.4 1.0 CA A:ASP145 4.9 20.0 1.0

L.Humbeck, J.Pretzel, S.Spitzer, O.Koch. Discovery of An Unexpected Similarity in Ligand Binding Between BRD4 and Ppargamma Chemrxiv 2019.
DOI: 10.26434/CHEMRXIV.11472618