Chlorine in PDB 4z1q: Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold

The structure of Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold, PDB code: 4z1q 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 / 1.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	30.293, 39.501, 57.230, 83.07, 75.35, 89.85
R / Rfree (%)	20.3 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to Benzotriazolo-Diazepine Scaffold (pdb code 4z1q). 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 Bound to Benzotriazolo-Diazepine Scaffold, PDB code: 4z1q:
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 Bound to 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 Bound to Benzotriazolo-Diazepine Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:23.1 occ:1.00 CLB A:558201 0.0 23.1 1.0 CAX A:558201 1.7 17.5 1.0 CAW A:558201 2.7 18.4 1.0 CAY A:558201 2.7 18.8 1.0 SD A:MET149 3.8 16.3 1.0 CAV A:558201 4.0 16.4 1.0 CAZ A:558201 4.0 18.5 1.0 CB A:ASP145 4.1 15.5 1.0 CAP A:558201 4.6 17.7 1.0 CZ2 A:TRP81 4.7 17.4 1.0 CE A:MET149 4.7 17.2 1.0 N A:ILE146 4.8 11.2 1.0 CH2 A:TRP81 4.8 18.6 1.0 OD2 A:ASP145 4.9 27.6 1.0 C A:ASP145 5.0 12.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 Bound to 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 Bound to Benzotriazolo-Diazepine Scaffold within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:9.4 occ:1.00 CLB B:558201 0.0 9.4 1.0 CAX B:558201 1.8 9.0 1.0 CAY B:558201 2.6 8.2 1.0 CAW B:558201 2.7 8.2 1.0 SD B:MET149 3.8 13.6 1.0 CAZ B:558201 3.9 7.8 1.0 CB B:ASP145 4.0 13.0 1.0 CAV B:558201 4.0 8.4 1.0 CAP B:558201 4.5 7.8 1.0 CE B:MET149 4.7 12.9 1.0 N B:ILE146 4.7 9.0 1.0 C B:ASP145 4.8 10.2 1.0 CG B:ASP145 5.0 17.1 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