Chlorine in PDB 3u5l: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Benzo-Triazepine Ligand (Bzt-7)

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Benzo-Triazepine Ligand (Bzt-7), PDB code: 3u5l was solved by P.Filippakopoulos, S.Picaud, I.Felletar, O.Fedorov, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, F.Bracher, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.30 / 1.39
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.360, 44.130, 78.380, 90.00, 90.00, 90.00
R / Rfree (%)	11.1 / 14.2

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Benzo-Triazepine Ligand (Bzt-7) (pdb code 3u5l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Benzo-Triazepine Ligand (Bzt-7), PDB code: 3u5l:

Chlorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Benzo-Triazepine Ligand (Bzt-7)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Benzo-Triazepine Ligand (Bzt-7) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:9.0 occ:1.00 CLA A:08K1 0.0 9.0 1.0 CAP A:08K1 1.8 4.6 1.0 CAH A:08K1 2.7 4.2 1.0 CAJ A:08K1 2.7 4.1 1.0 CZ3 A:TRP81 3.7 5.3 1.0 CD2 A:LEU92 3.8 11.1 1.0 CAI A:08K1 4.0 4.6 1.0 CAS A:08K1 4.0 4.2 1.0 CE3 A:TRP81 4.1 4.4 1.0 CD1 A:LEU92 4.3 9.7 1.0 CA A:PRO82 4.5 3.4 1.0 O A:HOH197 4.5 18.6 1.0 CAU A:08K1 4.5 3.8 1.0 CG A:LEU92 4.6 7.3 1.0 O A:HOH196 4.6 14.4 1.0 CB A:PRO82 4.8 3.7 1.0 CH2 A:TRP81 4.8 4.9 1.0 O A:HOH284 4.8 25.3 1.0 NE2 A:GLN85 5.0 6.9 1.0

P.Filippakopoulos, S.Picaud, O.Fedorov, M.Keller, M.Wrobel, O.Morgenstern, F.Bracher, S.Knapp. Benzodiazepines and Benzotriazepines As Protein Interaction Inhibitors Targeting Bromodomains of the Bet Family. Bioorg.Med.Chem. V. 20 1878 2012.
ISSN: ISSN 0968-0896
PubMed: 22137933
DOI: 10.1016/J.BMC.2011.10.080