Bromine in PDB 8wyp: High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor

The structure of High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor, PDB code: 8wyp was solved by B.Liu, X.Ma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.56 / 1.24
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.32, 47.32, 78.76, 90, 90, 90
R / Rfree (%)	19.6 / 21.4

The binding sites of Bromine atom in the High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor (pdb code 8wyp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor, PDB code: 8wyp:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:33.8 occ:1.00 BR6 A:XUK301 0.0 33.8 1.0 C4 A:XUK301 2.0 22.8 1.0 N3 A:XUK301 2.9 21.6 1.0 C5 A:XUK301 3.0 22.8 1.0 C10 A:XUK301 3.2 18.6 1.0 C7 A:XUK302 3.4 27.0 1.0 O A:HOH552 3.5 39.8 1.0 C8 A:XUK302 3.5 28.7 1.0 C2 A:XUK302 3.5 24.0 1.0 C9 A:XUK302 3.7 26.7 1.0 N3 A:XUK302 3.7 25.1 1.0 C10 A:XUK302 3.8 27.2 1.0 CD1 A:LEU141 3.9 14.9 1.0 N1 A:XUK302 4.1 25.9 1.0 C2 A:XUK301 4.1 12.1 1.0 N1 A:XUK301 4.2 24.4 1.0 C4 A:XUK302 4.4 23.2 1.0 CD2 A:LEU141 4.4 18.0 1.0 N11 A:XUK302 4.5 31.2 1.0 C9 A:XUK301 4.6 21.3 1.0 C5 A:XUK302 4.6 22.8 1.0 CG A:LEU141 4.7 13.6 1.0

Bromine binding site 2 out of 2 in the High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of High Resolution Crystal Structure of BRD4 Bd-1 in Complex with A Novel Inhibitor Precursor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:30.9 occ:1.00 BR6 A:XUK302 0.0 30.9 1.0 C4 A:XUK302 1.9 23.2 1.0 N3 A:XUK302 2.9 25.1 1.0 C5 A:XUK302 3.0 22.8 1.0 C10 A:XUK302 3.3 27.2 1.0 N A:ILE220 3.6 11.4 1.0 SD A:MET223 3.6 16.6 1.0 CB A:ILE220 3.7 10.9 1.0 CA A:ILE220 3.7 10.0 1.0 CD1 A:ILE220 3.9 16.4 1.0 CB A:ASP219 3.9 12.8 1.0 O A:HOH516 4.0 14.9 1.0 C A:ASP219 4.0 13.3 1.0 O A:HOH440 4.1 17.5 1.0 C2 A:XUK302 4.1 24.0 1.0 N1 A:XUK302 4.2 25.9 1.0 CG1 A:ILE220 4.4 13.7 1.0 O A:HOH544 4.4 32.3 1.0 O A:ASP219 4.5 12.4 1.0 CA A:ASP219 4.6 12.3 1.0 C9 A:XUK302 4.6 26.7 1.0 CE A:MET223 4.9 14.4 1.0 CG2 A:ILE220 4.9 15.3 1.0 CH2 A:TRP39 4.9 14.1 1.0

X.Ma, M.Wang, F.Wang, J.Li, Z.Zhang, J.Zhu, B.Liu. High Resolution Crystal Structure of BRD4-BD1 in Complex with A Novel Inhibitor Precursor. Biochem.Biophys.Res.Commun. V. 690 49284 2024.
ISSN: ESSN 1090-2104
PubMed: 38006801
DOI: 10.1016/J.BBRC.2023.149284