Chlorine in PDB 4o7f: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb-251527

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb-251527, PDB code: 4o7f was solved by S.W.Ember, J.-Y.Zhu, C.Watts, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.869, 59.464, 109.606, 90.00, 90.00, 90.00
R / Rfree (%)	14 / 19.4

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb-251527 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb-251527 (pdb code 4o7f). 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 Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb-251527, PDB code: 4o7f:

Chlorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Sb-251527


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 Sb-251527 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:39.7 occ:1.00 H A:ASP145 2.2 11.8 1.0 O A:HOH320 2.6 23.2 1.0 HA A:ASP144 2.8 16.4 1.0 N A:ASP145 3.0 9.8 1.0 O A:HOH410 3.4 31.2 1.0 OD2 A:ASP145 3.5 13.4 1.0 HB2 A:ASP145 3.6 12.2 1.0 CG A:ASP145 3.6 12.7 1.0 CA A:ASP144 3.6 13.7 1.0 HB3 A:ASP144 3.6 18.7 1.0 C A:ASP144 3.8 11.0 1.0 O A:HOH303 3.8 10.0 1.0 CB A:ASP145 3.9 10.1 1.0 CB A:ASP144 4.0 15.6 1.0 OD1 A:ASP145 4.0 17.3 1.0 OD1 A:ASP144 4.0 19.4 1.0 O A:HOH327 4.0 17.8 1.0 CA A:ASP145 4.1 8.0 1.0 CG A:ASP144 4.2 18.6 1.0 HA A:ASP145 4.6 9.6 1.0 H A:ILE146 4.6 10.1 1.0 O A:GLY143 4.8 14.9 1.0 N A:ASP144 4.8 12.2 1.0 HB3 A:ASP145 4.9 12.2 1.0 HB2 A:ASP144 4.9 18.7 1.0

S.W.Ember, J.Y.Zhu, S.H.Olesen, M.P.Martin, A.Becker, N.Berndt, G.I.Georg, E.Schonbrunn. Acetyl-Lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors. Acs Chem.Biol. V. 9 1160 2014.
ISSN: ISSN 1554-8929
PubMed: 24568369
DOI: 10.1021/CB500072Z