Fluorine in PDB 4hxn: BRD4 Bromodomain 1 Complex with 4-(2-Fluorophenyl)-1,3-Thiazol-2(3H)- One Inhibitor

The structure of BRD4 Bromodomain 1 Complex with 4-(2-Fluorophenyl)-1,3-Thiazol-2(3H)- One Inhibitor, PDB code: 4hxn was solved by T.T.Chen, D.Y.Cao, W.Y.Chen, B.Xiong, J.K.Shen, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.50 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.980, 47.150, 79.070, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 21.3

The binding sites of Fluorine atom in the BRD4 Bromodomain 1 Complex with 4-(2-Fluorophenyl)-1,3-Thiazol-2(3H)- One Inhibitor (pdb code 4hxn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the BRD4 Bromodomain 1 Complex with 4-(2-Fluorophenyl)-1,3-Thiazol-2(3H)- One Inhibitor, PDB code: 4hxn:

Fluorine binding site 1 out of 1 in the BRD4 Bromodomain 1 Complex with 4-(2-Fluorophenyl)-1,3-Thiazol-2(3H)- One Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of BRD4 Bromodomain 1 Complex with 4-(2-Fluorophenyl)-1,3-Thiazol-2(3H)- One Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.7 occ:1.00 FAB A:1A7201 0.0 24.7 1.0 CAJ A:1A7201 1.3 21.6 1.0 CAE A:1A7201 2.3 25.3 1.0 CAL A:1A7201 2.4 21.7 1.0 CAK A:1A7201 2.9 20.8 1.0 CAG A:1A7201 2.9 18.3 1.0 O A:HOH345 3.2 19.9 1.0 CB A:PRO82 3.3 10.3 1.0 O A:HOH412 3.3 20.6 1.0 CA A:PRO82 3.6 10.6 1.0 CAF A:1A7201 3.6 26.6 1.0 CAC A:1A7201 3.6 26.4 1.0 CD1 A:LEU92 3.8 15.6 1.0 O A:PRO82 3.9 10.7 1.0 CZ3 A:TRP81 4.0 14.7 1.0 CAD A:1A7201 4.1 25.1 1.0 C A:PRO82 4.2 10.4 1.0 CG A:PRO82 4.3 11.8 1.0 NAH A:1A7201 4.4 17.7 1.0 SAI A:1A7201 4.4 17.3 1.0 CD2 A:LEU92 4.6 20.4 1.0 CE3 A:TRP81 4.6 14.7 1.0 CH2 A:TRP81 4.7 11.9 1.0 CD1 A:ILE146 4.8 13.3 1.0 N A:PRO82 4.8 8.9 1.0 CG A:LEU92 4.9 16.6 1.0

L.Zhao, D.Cao, T.Chen, Y.Wang, Z.Miao, Y.Xu, W.Chen, X.Wang, Y.Li, Z.Du, B.Xiong, J.Li, C.Xu, N.Zhang, J.He, J.Shen. Fragment-Based Drug Discovery of 2-Thiazolidinones As Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem. V. 56 3833 2013.
ISSN: ISSN 0022-2623
PubMed: 23530754
DOI: 10.1021/JM301793A