Fluorine in PDB 6afr: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 5-((4-Fluoro-1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 5-((4-Fluoro-1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol, PDB code: 6afr was solved by J.Xing, R.K.Zhang, M.Y.Zheng, C.Luo, X.R.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.37 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	31.980, 47.208, 78.737, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 5-((4-Fluoro-1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol (pdb code 6afr). 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 Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 5-((4-Fluoro-1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol, PDB code: 6afr:

Fluorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 5-((4-Fluoro-1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with 5-((4-Fluoro-1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:61.2 occ:1.00 F18 A:9E3201 0.0 61.2 1.0 C15 A:9E3201 1.4 57.3 1.0 N16 A:9E3201 2.4 55.4 1.0 C14 A:9E3201 2.5 52.6 1.0 H141 A:9E3201 2.8 63.1 1.0 O A:HOH358 3.4 29.2 1.0 C17 A:9E3201 3.5 51.6 1.0 N13 A:9E3201 3.5 52.5 1.0 CB A:ILE146 3.9 31.1 1.0 N A:ILE146 4.0 24.2 1.0 CA A:ILE146 4.2 30.8 1.0 CB A:ASP145 4.3 21.8 1.0 H171 A:9E3201 4.3 61.9 1.0 CD1 A:ILE146 4.6 30.1 1.0 C A:ASP145 4.6 28.8 1.0 CG2 A:ILE146 4.7 29.2 1.0 CG1 A:ILE146 4.8 30.8 1.0 C12 A:9E3201 4.9 46.9 1.0 SD A:MET149 5.0 31.1 1.0

J.Xing, R.Zhang, X.Jiang, T.Hu, X.Wang, G.Qiao, J.Wang, F.Yang, X.Luo, K.Chen, J.Shen, C.Luo, H.Jiang, M.Zheng. Rational Design of 5-((1H-Imidazol-1-Yl)Methyl)Quinolin-8-Ol Derivatives As Novel Bromodomain-Containing Protein 4 Inhibitors Eur J Med Chem V. 163 281 2018.
ISSN: ISSN 1768-3254
PubMed: 30529546
DOI: 10.1016/J.EJMECH.2018.11.018