Bromine in PDB 5y94: Crystal Structure Analysis of the BRD4

The structure of Crystal Structure Analysis of the BRD4, PDB code: 5y94 was solved by Y.Xu, Y.Zhang, M.Song, C.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.02 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.850, 48.310, 77.640, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.3

The structure of Crystal Structure Analysis of the BRD4 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Bromine atom in the Crystal Structure Analysis of the BRD4 (pdb code 5y94). 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 Analysis of the BRD4, PDB code: 5y94:

Bromine binding site 1 out of 1 in the Crystal Structure Analysis of the BRD4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure Analysis of the BRD4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:22.2 occ:1.00 BRAV A:8QC201 0.0 22.2 1.0 CAS A:8QC201 1.9 22.3 1.0 CAR A:8QC201 2.8 20.4 1.0 CAT A:8QC201 2.8 20.7 1.0 SD A:MET149 3.3 22.6 1.0 CD1 A:ILE146 3.8 22.7 1.0 CA A:ILE146 3.9 19.3 1.0 N A:ILE146 3.9 20.5 1.0 CB A:ILE146 4.0 17.9 1.0 CAQ A:8QC201 4.1 21.5 1.0 CAO A:8QC201 4.1 20.5 1.0 CZ2 A:TRP81 4.1 23.4 1.0 CB A:ASP145 4.1 23.4 1.0 CE A:MET149 4.1 21.5 1.0 C A:ASP145 4.3 20.8 1.0 CH2 A:TRP81 4.3 24.0 1.0 CG1 A:ILE146 4.5 21.3 1.0 O A:ASP145 4.6 19.5 1.0 CAP A:8QC201 4.6 21.9 1.0 O A:HOH348 4.6 17.5 1.0 CG A:PRO82 4.7 20.1 1.0 CG A:MET149 4.9 19.8 1.0 CA A:ASP145 4.9 21.4 1.0

M.Zhang, Y.Zhang, M.Song, X.Xue, J.Wang, C.Wang, C.Zhang, C.Li, Q.Xiang, L.Zou, X.Wu, C.Wu, B.Dong, W.Xue, Y.Zhou, H.Chen, D.Wu, K.Ding, Y.Xu. Structure-Based Discovery and Optimization of Benzo[ D]Isoxazole Derivatives As Potent and Selective Bet Inhibitors For Potential Treatment of Castration-Resistant Prostate Cancer (Crpc) J. Med. Chem. V. 61 3037 2018.
ISSN: ISSN 1520-4804
PubMed: 29566488
DOI: 10.1021/ACS.JMEDCHEM.8B00103