Chlorine in PDB 4x2i: Discovery of Benzotriazolo Diazepines As Orally-Active Inhibitors of Bet Bromodomains: Crystal Structure of BRD4 with Cpi-13

The structure of Discovery of Benzotriazolo Diazepines As Orally-Active Inhibitors of Bet Bromodomains: Crystal Structure of BRD4 with Cpi-13, PDB code: 4x2i was solved by S.F.Bellon, H.Jayaram, F.Poy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.04 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.905, 48.181, 78.314, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 18.7

The binding sites of Chlorine atom in the Discovery of Benzotriazolo Diazepines As Orally-Active Inhibitors of Bet Bromodomains: Crystal Structure of BRD4 with Cpi-13 (pdb code 4x2i). 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 Discovery of Benzotriazolo Diazepines As Orally-Active Inhibitors of Bet Bromodomains: Crystal Structure of BRD4 with Cpi-13, PDB code: 4x2i:

Chlorine binding site 1 out of 1 in the Discovery of Benzotriazolo Diazepines As Orally-Active Inhibitors of Bet Bromodomains: Crystal Structure of BRD4 with Cpi-13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Benzotriazolo Diazepines As Orally-Active Inhibitors of Bet Bromodomains: Crystal Structure of BRD4 with Cpi-13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:21.3 occ:1.00 CL A:3X0202 0.0 21.3 1.0 C6 A:3X0202 1.7 18.4 1.0 C7 A:3X0202 2.7 17.8 1.0 C5 A:3X0202 2.7 17.9 1.0 CB A:ASP145 3.7 19.9 1.0 O A:HOH317 3.7 33.9 1.0 C8 A:3X0202 4.0 18.4 1.0 OD2 A:ASP145 4.0 27.9 1.0 SD A:MET149 4.0 18.3 1.0 C4 A:3X0202 4.0 17.1 1.0 CG A:ASP145 4.3 24.3 1.0 C3 A:3X0202 4.5 16.5 1.0 C A:ASP145 4.8 17.5 1.0 N A:ILE146 4.9 16.2 1.0 CA A:ASP145 4.9 17.9 1.0 CE A:MET149 4.9 16.9 1.0 O A:HOH454 5.0 35.9 1.0

A.M.Taylor, R.G.Vaswani, V.S.Gehling, M.C.Hewitt, Y.Leblanc, J.E.Audia, S.Bellon, R.T.Cummings, A.Cote, J.C.Harmange, H.Jayaram, S.Joshi, J.M.Lora, J.A.Mertz, A.Neiss, E.Pardo, C.G.Nasveschuk, F.Poy, P.Sandy, J.W.Setser, R.J.Sims, Y.Tang, B.K.Albrecht. Discovery of Benzotriazolo[4,3-D][1,4]Diazepines As Orally Active Inhibitors of Bet Bromodomains. Acs Med.Chem.Lett. V. 7 145 2016.
ISSN: ISSN 1948-5875
PubMed: 26985289
DOI: 10.1021/ML500411H