Fluorine in PDB 6ft4: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand, PDB code: 6ft4 was solved by P.Filippakopoulos, S.Picaud, A.C.W.Pike, T.Krojer, S.J.Conway, F.Vondelft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.07 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.665, 48.982, 60.494, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 21.7

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand (pdb code 6ft4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand, PDB code: 6ft4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand


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 A 3,5-Dimethylisoxazol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:29.6 occ:1.00 F1 A:E5W201 0.0 29.6 1.0 C15 A:E5W201 1.3 25.7 1.0 F2 A:E5W201 2.1 27.3 1.0 C14 A:E5W201 2.3 16.6 1.0 C16 A:E5W201 2.3 27.4 1.0 CB A:ASP145 3.3 20.4 1.0 O A:HOH318 3.3 27.3 1.0 SD A:MET149 3.5 20.5 1.0 C17 A:E5W201 3.7 24.9 1.0 C13 A:E5W201 3.7 23.4 1.0 N A:ILE146 4.0 16.6 1.0 N2 A:E5W201 4.1 24.3 1.0 C A:ASP145 4.1 18.0 1.0 O A:HOH377 4.3 23.5 1.0 CA A:ASP145 4.3 20.8 1.0 OD2 A:ASP145 4.3 27.4 1.0 CG A:ASP145 4.3 24.8 1.0 CA A:ILE146 4.5 16.8 1.0 O A:ASP145 4.6 17.9 1.0 CE A:MET149 4.7 17.8 1.0 CB A:ILE146 4.9 16.8 1.0 CG A:MET149 4.9 18.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A 3,5-Dimethylisoxazol Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:27.3 occ:1.00 F2 A:E5W201 0.0 27.3 1.0 C15 A:E5W201 1.3 25.7 1.0 F1 A:E5W201 2.1 29.6 1.0 C14 A:E5W201 2.3 16.6 1.0 C16 A:E5W201 2.3 27.4 1.0 C17 A:E5W201 3.0 24.9 1.0 C13 A:E5W201 3.1 23.4 1.0 O A:HOH318 3.6 27.3 1.0 N2 A:E5W201 3.7 24.3 1.0 CZ2 A:TRP81 4.3 21.3 1.0 SD A:MET149 4.6 20.5 1.0 CH2 A:TRP81 4.7 22.7 1.0 C12 A:E5W201 5.0 22.4 1.0

L.E.Jennings, M.Schiedel, D.S.Hewings, S.Picaud, C.M.C.Laurin, P.A.Bruno, J.P.Bluck, A.R.Scorah, L.See, J.K.Reynolds, M.Moroglu, I.N.Mistry, A.Hicks, P.Guzanov, J.Clayton, C.N.G.Evans, G.Stazi, P.C.Biggin, A.K.Mapp, E.M.Hammond, P.G.Humphreys, P.Filippakopoulos, S.J.Conway. Bet Bromodomain Ligands: Probing the Wpf Shelf to Improve BRD4 Bromodomain Affinity and Metabolic Stability. Bioorg.Med.Chem. V. 26 2937 2018.
ISSN: ESSN 1464-3391
PubMed: 29776834
DOI: 10.1016/J.BMC.2018.05.003