Chlorine in PDB 6se4: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor, PDB code: 6se4 was solved by T.Krojer, S.Hassell-Hart, S.Picaud, C.H.Arrowsmith, A.M.Edwards, C.Bountra, P.Filippakopoulos, J.Spencer, F.Von Delft, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.51 / 1.38
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.520, 43.970, 79.020, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 17.9

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor (pdb code 6se4). 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 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor, PDB code: 6se4:
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 in Complex with (+)-JD1, An Organometallic Bet Bromodomain 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 (+)-JD1, An Organometallic Bet Bromodomain Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:24.1 occ:0.34 CL A:L8W802 0.0 24.1 0.3 CL A:L8W802 0.0 17.4 0.7 C08 A:L8W802 1.8 15.5 0.7 C08 A:L8W802 1.8 21.1 0.3 C07 A:L8W802 2.7 15.9 0.7 C07 A:L8W802 2.8 21.1 0.3 C09 A:L8W802 2.8 14.8 0.7 C09 A:L8W802 2.8 21.8 0.3 CB A:ASP145 3.6 18.2 1.0 SD A:MET149 3.7 20.4 1.0 C06 A:L8W802 4.0 15.1 0.7 OD2 A:ASP145 4.0 19.4 1.0 C10 A:L8W802 4.1 14.9 0.7 C06 A:L8W802 4.1 20.6 0.3 C10 A:L8W802 4.1 20.8 0.3 O A:HOH935 4.1 32.2 1.0 CG A:ASP145 4.3 18.3 1.0 C05 A:L8W802 4.5 13.8 0.7 C05 A:L8W802 4.6 19.7 0.3 CE A:MET149 4.6 20.6 1.0 CZ2 A:TRP81 4.8 19.4 1.0 C A:ASP145 4.9 16.5 1.0 CA A:ASP145 4.9 17.3 1.0 N A:ILE146 4.9 15.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor


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 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:17.4 occ:0.66 CL A:L8W802 0.0 17.4 0.7 CL A:L8W802 0.0 24.1 0.3 C08 A:L8W802 1.8 15.5 0.7 C08 A:L8W802 1.8 21.1 0.3 C07 A:L8W802 2.7 15.9 0.7 C07 A:L8W802 2.7 21.1 0.3 C09 A:L8W802 2.7 14.8 0.7 C09 A:L8W802 2.8 21.8 0.3 CB A:ASP145 3.6 18.2 1.0 SD A:MET149 3.7 20.4 1.0 C06 A:L8W802 4.0 15.1 0.7 C10 A:L8W802 4.0 14.9 0.7 OD2 A:ASP145 4.1 19.4 1.0 C06 A:L8W802 4.1 20.6 0.3 C10 A:L8W802 4.1 20.8 0.3 O A:HOH935 4.1 32.2 1.0 CG A:ASP145 4.3 18.3 1.0 C05 A:L8W802 4.5 13.8 0.7 C05 A:L8W802 4.6 19.7 0.3 CE A:MET149 4.6 20.6 1.0 CZ2 A:TRP81 4.8 19.4 1.0 C A:ASP145 4.9 16.5 1.0 CA A:ASP145 4.9 17.3 1.0 N A:ILE146 4.9 15.9 1.0

T.Krojer, S.Hassell-Hart, S.Picaud, P.Filippakopoulos, J.Spencer, F.Von Delft. Crystal Structure of the First Bromodomain of Human BRD4 in Complex with (+)-JD1, An Organometallic Bet Bromodomain Inhibitor To Be Published.