Chlorine in PDB 5ei4: First Domain of Human Bromodomain BRD4 in Complex with Inhibitor 8-(5- Amino-1H-[1,2,4]Triazol-3-Ylsulfanylmethyl)-3-(4-Chlorobenzyl)-7- Ethyl-3,7-Dihydropurine-2,6-Dione

The structure of First Domain of Human Bromodomain BRD4 in Complex with Inhibitor 8-(5- Amino-1H-[1,2,4]Triazol-3-Ylsulfanylmethyl)-3-(4-Chlorobenzyl)-7- Ethyl-3,7-Dihydropurine-2,6-Dione, PDB code: 5ei4 was solved by B.Raux, E.Rebuffet, S.Betzi, X.Morelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.14 / 1.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.353, 44.069, 78.272, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 19.2

The binding sites of Chlorine atom in the First Domain of Human Bromodomain BRD4 in Complex with Inhibitor 8-(5- Amino-1H-[1,2,4]Triazol-3-Ylsulfanylmethyl)-3-(4-Chlorobenzyl)-7- Ethyl-3,7-Dihydropurine-2,6-Dione (pdb code 5ei4). 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 First Domain of Human Bromodomain BRD4 in Complex with Inhibitor 8-(5- Amino-1H-[1,2,4]Triazol-3-Ylsulfanylmethyl)-3-(4-Chlorobenzyl)-7- Ethyl-3,7-Dihydropurine-2,6-Dione, PDB code: 5ei4:

Chlorine binding site 1 out of 1 in the First Domain of Human Bromodomain BRD4 in Complex with Inhibitor 8-(5- Amino-1H-[1,2,4]Triazol-3-Ylsulfanylmethyl)-3-(4-Chlorobenzyl)-7- Ethyl-3,7-Dihydropurine-2,6-Dione


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of First Domain of Human Bromodomain BRD4 in Complex with Inhibitor 8-(5- Amino-1H-[1,2,4]Triazol-3-Ylsulfanylmethyl)-3-(4-Chlorobenzyl)-7- Ethyl-3,7-Dihydropurine-2,6-Dione within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:13.6 occ:0.50 CL1 A:5NV202 0.0 13.6 0.5 CAL A:5NV202 1.6 10.7 0.5 CAM A:5NV202 2.6 11.6 0.5 CAK A:5NV202 2.7 10.7 0.5 SD A:MET149 3.4 7.7 1.0 CH2 A:TRP81 3.8 12.6 1.0 CZ2 A:TRP81 3.8 13.9 1.0 CAN A:5NV202 3.9 11.2 0.5 CAJ A:5NV202 4.0 9.1 0.5 CE A:MET149 4.1 9.7 1.0 CB A:ASP145 4.1 11.0 1.0 CAI A:5NV202 4.5 9.5 0.5 OD2 A:ASP145 4.7 14.3 1.0 N A:ILE146 4.8 8.5 1.0 CD1 A:ILE146 4.8 11.3 1.0 CG A:PRO82 4.9 7.3 1.0 CZ3 A:TRP81 4.9 13.0 1.0 CE2 A:TRP81 5.0 9.8 1.0 C A:ASP145 5.0 8.4 1.0 CA A:ILE146 5.0 8.2 1.0 CG A:ASP145 5.0 10.0 1.0

B.Raux, Y.Voitovich, C.Derviaux, A.Lugari, E.Rebuffet, S.Milhas, S.Priet, T.Roux, E.Trinquet, J.C.Guillemot, S.Knapp, J.M.Brunel, A.Y.Fedorov, Y.Collette, P.Roche, S.Betzi, S.Combes, X.Morelli. Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-Terminal Domain (Bet) Proteins. J.Med.Chem. V. 59 1634 2016.
ISSN: ISSN 0022-2623
PubMed: 26735842
DOI: 10.1021/ACS.JMEDCHEM.5B01708