Bromine in PDB 8px8: C-Terminal Bromodomain of Human BRD2 with (S)-5-(1-((1- Acetylpiperidin-3-Yl)Methyl)-5-Bromo-1H-Benzo[D]Imidazol-2-Yl)-1,3- Dimethylpyridin-2(1H)-One

The structure of C-Terminal Bromodomain of Human BRD2 with (S)-5-(1-((1- Acetylpiperidin-3-Yl)Methyl)-5-Bromo-1H-Benzo[D]Imidazol-2-Yl)-1,3- Dimethylpyridin-2(1H)-One, PDB code: 8px8 was solved by C.Chung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.42 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.825, 52.573, 31.975, 90, 90, 90
R / Rfree (%)	14.4 / 17.1

The binding sites of Bromine atom in the C-Terminal Bromodomain of Human BRD2 with (S)-5-(1-((1- Acetylpiperidin-3-Yl)Methyl)-5-Bromo-1H-Benzo[D]Imidazol-2-Yl)-1,3- Dimethylpyridin-2(1H)-One (pdb code 8px8). 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 C-Terminal Bromodomain of Human BRD2 with (S)-5-(1-((1- Acetylpiperidin-3-Yl)Methyl)-5-Bromo-1H-Benzo[D]Imidazol-2-Yl)-1,3- Dimethylpyridin-2(1H)-One, PDB code: 8px8:

Bromine binding site 1 out of 1 in the C-Terminal Bromodomain of Human BRD2 with (S)-5-(1-((1- Acetylpiperidin-3-Yl)Methyl)-5-Bromo-1H-Benzo[D]Imidazol-2-Yl)-1,3- Dimethylpyridin-2(1H)-One


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of C-Terminal Bromodomain of Human BRD2 with (S)-5-(1-((1- Acetylpiperidin-3-Yl)Methyl)-5-Bromo-1H-Benzo[D]Imidazol-2-Yl)-1,3- Dimethylpyridin-2(1H)-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Br503 b:21.9 occ:1.00 BR29 A:I0U503 0.0 21.9 1.0 C28 A:I0U503 1.9 15.5 1.0 C30 A:I0U503 2.8 15.6 1.0 C26 A:I0U503 2.8 16.1 1.0 O A:HOH824 4.1 54.0 1.0 C32 A:I0U503 4.1 15.5 1.0 C25 A:I0U503 4.1 15.2 1.0 O A:HOH805 4.2 47.4 1.0 O A:HOH831 4.2 49.3 1.0 O A:HOH777 4.2 32.0 1.0 O A:HOH778 4.3 46.9 1.0 C34 A:I0U503 4.6 15.0 1.0 CZ3 A:TRP370 4.6 14.2 1.0 CE3 A:TRP370 5.0 13.3 1.0

C.Chung, P.G.Humphreys. Structure Guided Design of A Domain Selective Bromodomain and Extra Terminal (Bet) N-Terminal Bromodomain Chemical Probe To Be Published.