Fluorine in PDB 4bw4: The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand

The structure of The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand, PDB code: 4bw4 was solved by C.Chung, O.Mirguet, Y.Lamotte, P.Bamborough, D.Delannee, A.Bouillot, F.Gellibert, G.Krysa, A.Lewis, J.Witherington, P.Huet, Y.Dudit, L.Trottet, E.Nicodeme, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.52 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.670, 48.665, 60.880, 90.00, 90.00, 90.00
R / Rfree (%)	18.874 / 21.955

The binding sites of Fluorine atom in the The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand (pdb code 4bw4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand, PDB code: 4bw4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1169 b:32.1 occ:1.00 F23 A:9B61169 0.0 32.1 1.0 C22 A:9B61169 1.3 30.9 1.0 F24 A:9B61169 2.1 29.4 1.0 F25 A:9B61169 2.1 31.5 1.0 O21 A:9B61169 2.2 28.3 1.0 C20 A:9B61169 2.8 26.6 1.0 C18 A:9B61169 2.9 26.8 1.0 CD1 A:ILE146 3.3 15.3 1.0 CB A:ILE146 3.7 15.6 1.0 C01 A:9B61169 3.8 18.4 1.0 N07 A:9B61169 3.9 19.2 1.0 SD A:MET149 4.0 16.1 1.0 CG1 A:ILE146 4.0 15.3 1.0 CA A:ILE146 4.1 15.4 1.0 C11 A:9B61169 4.1 24.0 1.0 C16 A:9B61169 4.2 26.4 1.0 O A:HOH2199 4.2 20.7 1.0 O05 A:9B61169 4.2 19.4 1.0 N A:ILE146 4.2 16.1 1.0 C06 A:9B61169 4.4 19.0 1.0 CG A:PRO82 4.6 12.5 1.0 C08 A:9B61169 4.7 19.5 1.0 N10 A:9B61169 4.8 21.8 1.0 CG2 A:ILE146 4.9 15.9 1.0 CE A:MET149 4.9 15.5 1.0 O A:HOH2200 4.9 24.4 1.0 C A:ASP145 5.0 16.8 1.0

Fluorine binding site 2 out of 3 in the The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1169 b:29.4 occ:1.00 F24 A:9B61169 0.0 29.4 1.0 C22 A:9B61169 1.3 30.9 1.0 F25 A:9B61169 2.1 31.5 1.0 F23 A:9B61169 2.1 32.1 1.0 O21 A:9B61169 2.1 28.3 1.0 CG A:PRO82 3.0 12.5 1.0 CZ2 A:TRP81 3.3 17.4 1.0 C20 A:9B61169 3.4 26.6 1.0 SD A:MET149 3.5 16.1 1.0 CE A:MET149 3.5 15.5 1.0 CH2 A:TRP81 3.5 17.6 1.0 CD1 A:ILE146 3.7 15.3 1.0 CB A:PRO82 3.9 11.8 1.0 CE2 A:TRP81 4.0 16.5 1.0 C18 A:9B61169 4.1 26.8 1.0 CD A:PRO82 4.3 12.3 1.0 CZ3 A:TRP81 4.3 17.8 1.0 C11 A:9B61169 4.5 24.0 1.0 N07 A:9B61169 4.6 19.2 1.0 NE1 A:TRP81 4.6 16.1 1.0 N10 A:9B61169 4.7 21.8 1.0 CD2 A:TRP81 4.8 15.8 1.0 C09 A:9B61169 4.8 20.3 1.0 C08 A:9B61169 4.8 19.5 1.0 CE3 A:TRP81 4.9 16.6 1.0 CG1 A:ILE146 5.0 15.3 1.0

Fluorine binding site 3 out of 3 in the The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The First Bromodomain of Human BRD4 in Complex with 3,5 Dimethylisoxaxole Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F1169 b:31.5 occ:1.00 F25 A:9B61169 0.0 31.5 1.0 C22 A:9B61169 1.3 30.9 1.0 F24 A:9B61169 2.1 29.4 1.0 F23 A:9B61169 2.1 32.1 1.0 O21 A:9B61169 2.2 28.3 1.0 C20 A:9B61169 2.8 26.6 1.0 C18 A:9B61169 2.9 26.8 1.0 CZ2 A:TRP81 3.9 17.4 1.0 C11 A:9B61169 4.1 24.0 1.0 CH2 A:TRP81 4.1 17.6 1.0 C16 A:9B61169 4.2 26.4 1.0 SD A:MET149 4.3 16.1 1.0 O A:HOH2200 4.4 24.4 1.0 N10 A:9B61169 4.8 21.8 1.0 CE A:MET149 4.8 15.5 1.0

O.Mirguet, Y.Lamotte, C.Chung, P.Bamborough, D.Delannee, A.Bouillot, F.Gellibert, G.Krysa, A.Lewis, J.Witherington, P.Huet, Y.Dudit, L.Trottet, E.Nicodeme. Naphthyridines As Novel Bet Family Bromodomain Inhibitors. Chemmedchem V. 9 589 2014.
ISSN: ISSN 1860-7179
PubMed: 24000170
DOI: 10.1002/CMDC.201300259