Chlorine in PDB 5hls: Crystal Structure of the First Bromodomain of Human BRD4 Bound to Cpi- 0610

The structure of Crystal Structure of the First Bromodomain of Human BRD4 Bound to Cpi- 0610, PDB code: 5hls was solved by H.Jayaram, F.Poy, J.W.Setser, S.F.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.62 / 2.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.788, 47.634, 77.775, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 27.7

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Cpi- 0610 (pdb code 5hls). 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 Bound to Cpi- 0610, PDB code: 5hls:

Chlorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Cpi- 0610


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 Bound to Cpi- 0610 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.6 occ:1.00 CL25 A:62G201 0.0 18.6 1.0 C24 A:62G201 1.7 18.2 1.0 C23 A:62G201 2.7 16.7 1.0 C26 A:62G201 2.7 17.7 1.0 CB A:ASP145 3.9 27.8 1.0 C22 A:62G201 4.0 17.1 1.0 C27 A:62G201 4.0 18.4 1.0 SD A:MET149 4.0 18.6 1.0 C21 A:62G201 4.5 14.1 1.0 OD2 A:ASP145 4.5 40.0 1.0 CZ2 A:TRP81 4.5 25.8 1.0 CE A:MET149 4.6 16.9 1.0 CH2 A:TRP81 4.8 26.0 1.0 CG A:ASP145 4.8 32.5 1.0 C A:ASP145 4.9 25.5 1.0 N A:ILE146 5.0 26.6 1.0

B.K.Albrecht, V.S.Gehling, M.C.Hewitt, R.G.Vaswani, A.Cote, Y.Leblanc, C.G.Nasveschuk, S.Bellon, L.Bergeron, R.Campbell, N.Cantone, M.R.Cooper, R.T.Cummings, H.Jayaram, S.Joshi, J.A.Mertz, A.Neiss, E.Normant, M.O'meara, E.Pardo, F.Poy, P.Sandy, J.Supko, R.J.Sims, J.C.Harmange, A.M.Taylor, J.E.Audia. Identification of A Benzoisoxazoloazepine Inhibitor (Cpi-0610) of the Bromodomain and Extra-Terminal (Bet) Family As A Candidate For Human Clinical Trials. J.Med.Chem. V. 59 1330 2016.
ISSN: ISSN 0022-2623
PubMed: 26815195
DOI: 10.1021/ACS.JMEDCHEM.5B01882