Chlorine in PDB 4f3i: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MS417 Inhibitor

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MS417 Inhibitor, PDB code: 4f3i was solved by J.Joshua, M.-M.Zhou, A.N.Plotnikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.12 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.843, 44.659, 78.237, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 18.3

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MS417 Inhibitor (pdb code 4f3i). 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 MS417 Inhibitor, PDB code: 4f3i:

Chlorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with MS417 Inhibitor


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 MS417 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:15.5 occ:1.00 CL1 A:0S6203 0.0 15.5 1.0 C15 A:0S6203 1.8 10.7 1.0 C13 A:0S6203 2.7 12.2 1.0 C16 A:0S6203 2.7 12.8 1.0 CB A:ASP145 3.6 16.0 1.0 OD2 A:ASP145 3.8 19.7 1.0 SD A:MET149 3.8 12.2 1.0 C17 A:0S6203 4.0 11.7 1.0 C14 A:0S6203 4.0 12.9 1.0 O A:HOH449 4.1 41.1 1.0 CG A:ASP145 4.1 17.5 1.0 C12 A:0S6203 4.5 10.5 1.0 CZ2 A:TRP81 4.5 13.0 1.0 CE A:MET149 4.6 13.2 1.0 CH2 A:TRP81 4.9 13.5 1.0 N A:ILE146 5.0 12.2 1.0 CA A:ASP145 5.0 12.8 1.0

G.Zhang, R.Liu, Y.Zhong, A.N.Plotnikov, W.Zhang, L.Zeng, E.Rusinova, G.Gerona-Nevarro, N.Moshkina, J.Joshua, P.Y.Chuang, M.Ohlmeyer, J.C.He, M.M.Zhou. Down-Regulation of Nf-{Kappa}B Transcriptional Activity in Hiv-Associated Kidney Disease By BRD4 Inhibition. J.Biol.Chem. V. 287 28840 2012.
ISSN: ISSN 0021-9258
PubMed: 22645123
DOI: 10.1074/JBC.M112.359505