Chlorine in PDB 4z1s: Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold

The structure of Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold, PDB code: 4z1s was solved by J.W.Setser, F.Poy, Y.Tang, S.F.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.06
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	30.376, 39.508, 57.358, 82.60, 75.43, 90.00
R / Rfree (%)	18.5 / 22

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold (pdb code 4z1s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold, PDB code: 4z1s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold


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 with Benzotriazolo-Diazepine Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:14.3 occ:1.00 CLB A:559201 0.0 14.3 1.0 CAX A:559201 1.7 13.0 1.0 CAY A:559201 2.7 12.4 1.0 CAW A:559201 2.7 11.5 1.0 SD A:MET149 3.7 13.0 1.0 CAV A:559201 4.0 10.1 1.0 CAZ A:559201 4.0 10.8 1.0 CB A:ASP145 4.1 11.0 1.0 OD2 A:ASP145 4.4 20.8 1.0 CAP A:559201 4.5 9.6 1.0 CE A:MET149 4.6 13.1 1.0 CG A:ASP145 4.7 15.6 1.0 CZ2 A:TRP81 4.9 14.7 1.0 N A:ILE146 4.9 9.3 1.0 C A:ASP145 4.9 9.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the First Bromodomain of Human BRD4 with Benzotriazolo-Diazepine Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:10.6 occ:1.00 CLB B:559201 0.0 10.6 1.0 CAX B:559201 1.7 10.1 1.0 CAW B:559201 2.7 10.2 1.0 CAY B:559201 2.7 9.1 1.0 SD B:MET149 3.7 12.3 1.0 CAV B:559201 4.0 9.7 1.0 CAZ B:559201 4.0 8.7 1.0 CB B:ASP145 4.1 9.9 1.0 CAP B:559201 4.5 8.6 1.0 CE B:MET149 4.7 11.0 1.0 N B:ILE146 4.8 8.3 1.0 C B:ASP145 4.9 8.6 1.0 CZ2 B:TRP81 4.9 12.1 1.0

A.Taylor, R.Vaswani, V.Gehling, M.Hewitt, Y.Leblanc, J.Audia, S.Bellon, R.Cummings, A.Cote, J.-C.Harmange, H.Jayaram, S.Joshi, J.Lora, J.Mertz, A.Neiss, E.Pardo, C.Nasveschuk, F.Poy, P.Sandy, J.Setser, R.Sims, Y.Tang, B.Albrecht. Discovery of Benzotriazolo[4,3-D][1,4]Diazepines As Orally-Active Inhibitors of Bet Bromodomains Acs Med.Chem.Lett. 2015.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML500411H