Fluorine in PDB 4o75: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Fostamatinib

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Fostamatinib, PDB code: 4o75 was solved by J.-Y.Zhu, S.W.Ember, C.Watts, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.70 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.939, 49.610, 60.845, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 19.9

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Fostamatinib (pdb code 4o75). 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 Fostamatinib, PDB code: 4o75:

Fluorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Fostamatinib


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 Fostamatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:40.2 occ:1.00 F01 A:2RC201 0.0 40.2 1.0 C02 A:2RC201 1.4 37.7 1.0 C07 A:2RC201 2.4 37.3 1.0 C03 A:2RC201 2.4 35.1 1.0 H031 A:2RC201 2.6 42.1 1.0 H081 A:2RC201 2.7 48.9 1.0 N08 A:2RC201 2.8 40.7 1.0 HE3 A:TRP81 3.5 29.5 1.0 N06 A:2RC201 3.6 35.2 1.0 N04 A:2RC201 3.6 33.1 1.0 HZ3 A:TRP81 3.7 31.5 1.0 HE21 A:GLN85 3.8 24.2 1.0 NE2 A:GLN85 3.9 20.2 1.0 HE22 A:GLN85 4.0 24.2 1.0 C05 A:2RC201 4.1 33.2 1.0 C09 A:2RC201 4.1 43.9 1.0 CE3 A:TRP81 4.2 24.6 1.0 CZ3 A:TRP81 4.3 26.2 1.0 HA A:PRO82 4.3 18.9 1.0 CD A:GLN85 4.4 20.7 1.0 O A:HOH349 4.5 28.8 1.0 O A:TRP81 4.7 17.9 1.0 N10 A:2RC201 4.7 46.1 1.0 O A:HOH342 4.7 26.3 1.0 OE1 A:GLN85 4.8 23.0 1.0 HG3 A:GLN85 4.9 20.9 1.0 HD22 A:LEU92 5.0 40.1 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