Bromine in PDB 6lg9: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Compound Bdf-2143

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Compound Bdf-2143, PDB code: 6lg9 was solved by H.Xu, Y.Zuo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.59 / 1.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.187, 47.502, 78.142, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.4

The binding sites of Bromine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Compound Bdf-2143 (pdb code 6lg9). 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 Compound Bdf-2143, PDB code: 6lg9:

Bromine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Compound Bdf-2143


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 Compound Bdf-2143 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:22.6 occ:0.72 BR1 A:ECU201 0.0 22.6 0.7 C3 A:ECU201 1.9 21.1 1.0 C2 A:ECU201 2.9 20.6 1.0 C4 A:ECU201 2.9 21.4 1.0 O11 A:ECU201 3.1 21.4 1.0 O A:MET132 3.5 17.9 1.0 OH A:TYR97 3.6 23.3 1.0 CB A:CYS136 3.8 21.0 1.0 O A:HOH329 3.9 26.8 1.0 CE1 A:PHE83 3.9 21.5 1.0 N A:CYS136 3.9 19.5 1.0 CD1 A:PHE83 4.0 17.4 1.0 CA A:CYS136 4.0 20.9 1.0 CG A:MET132 4.2 15.6 1.0 C1 A:ECU201 4.2 20.1 1.0 C5 A:ECU201 4.2 20.4 1.0 CB A:ASN135 4.4 19.9 1.0 C A:MET132 4.4 20.9 1.0 O A:MET105 4.5 21.1 1.0 CG2 A:VAL87 4.6 19.1 1.0 SG A:CYS136 4.6 20.8 1.0 C A:ASN135 4.6 21.0 1.0 C6 A:ECU201 4.7 18.9 1.0 CA A:MET132 4.8 18.3 1.0 CZ A:TYR97 4.9 22.8 1.0

H.Xu, Y.Zuo, C.Luo, H.Zhang. Lead-Opt: An Efficient Tool For Structural Optimization of Lead Compounds To Be Published.