Chlorine in PDB 4lrg: Structure of BRD4 Bromodomain 1 with A Dimethyl Thiophene Isoxazole Azepine Carboxamide

The structure of Structure of BRD4 Bromodomain 1 with A Dimethyl Thiophene Isoxazole Azepine Carboxamide, PDB code: 4lrg was solved by S.Ravichandran, H.Jayaram, F.Poy, V.Gehling, M.Hewitt, R.Vaswani, Y.Leblanc, A.Cote, C.Nasveschuk, A.Taylor, J.-C.Harmange, J.Audia, E.Pardo, S.Joshi, P.Sandy, J.Mertz, R.Sims, L.Bergeron, B.Bryant, S.Yellapuntala, B.S.Nandana, S.Birudukota, B.Albrecht, S.Bellon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.44 / 2.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.044, 45.604, 78.581, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 28.8

The binding sites of Chlorine atom in the Structure of BRD4 Bromodomain 1 with A Dimethyl Thiophene Isoxazole Azepine Carboxamide (pdb code 4lrg). 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 Structure of BRD4 Bromodomain 1 with A Dimethyl Thiophene Isoxazole Azepine Carboxamide, PDB code: 4lrg:

Chlorine binding site 1 out of 1 in the Structure of BRD4 Bromodomain 1 with A Dimethyl Thiophene Isoxazole Azepine Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of BRD4 Bromodomain 1 with A Dimethyl Thiophene Isoxazole Azepine Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:28.6 occ:1.00 CL2 A:1XB201 0.0 28.6 1.0 C25 A:1XB201 1.7 28.3 1.0 C24 A:1XB201 2.7 27.3 1.0 C27 A:1XB201 2.7 28.2 1.0 CB A:ASP145 3.4 37.1 1.0 OD2 A:ASP145 3.8 36.1 1.0 C23 A:1XB201 4.0 28.4 1.0 SD A:MET149 4.0 33.4 1.0 C28 A:1XB201 4.0 27.4 1.0 CG A:ASP145 4.1 37.5 1.0 C22 A:1XB201 4.5 26.3 1.0 CZ2 A:TRP81 4.5 28.9 1.0 CA A:ASP145 4.8 36.3 1.0 CH2 A:TRP81 4.8 28.4 1.0 CE A:MET149 4.8 33.5 1.0 C A:ASP145 4.8 35.9 1.0 N A:ILE146 4.9 35.6 1.0 O A:HOH301 5.0 31.0 1.0

V.S.Gehling, M.C.Hewitt, R.G.Vaswani, Y.Leblanc, A.Cote, C.G.Nasveschuk, A.M.Taylor, J.C.Harmange, J.E.Audia, E.Pardo, S.Joshi, P.Sandy, J.A.Mertz, R.J.Sims, L.Bergeron, B.M.Bryant, S.Bellon, F.Poy, H.Jayaram, R.Sankaranarayanan, S.Yellapantula, N.Bangalore Srinivasamurthy, S.Birudukota, B.K.Albrecht. Discovery, Design, and Optimization of Isoxazole Azepine Bet Inhibitors. Acs Med Chem Lett V. 4 835 2013.
ISSN: ISSN 1948-5875
PubMed: 24900758
DOI: 10.1021/ML4001485