Fluorine in PDB 5d3s: First Bromodomain of BRD4 Bound to Inhibitor XD44

The structure of First Bromodomain of BRD4 Bound to Inhibitor XD44, PDB code: 5d3s was solved by D.Wohlwend, M.Huegle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.480, 49.510, 57.790, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.5

The binding sites of Fluorine atom in the First Bromodomain of BRD4 Bound to Inhibitor XD44 (pdb code 5d3s). 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 First Bromodomain of BRD4 Bound to Inhibitor XD44, PDB code: 5d3s:

Fluorine binding site 1 out of 1 in the First Bromodomain of BRD4 Bound to Inhibitor XD44


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of First Bromodomain of BRD4 Bound to Inhibitor XD44 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:28.5 occ:1.00 F1 A:579201 0.0 28.5 1.0 C14 A:579201 1.3 25.2 1.0 C15 A:579201 2.3 23.9 1.0 C13 A:579201 2.4 25.5 1.0 O20 A:579201 2.8 28.8 1.0 S18 A:579201 3.0 30.2 1.0 C24 A:579201 3.1 31.1 1.0 N21 A:579201 3.4 29.6 1.0 C16 A:579201 3.6 21.9 1.0 C12 A:579201 3.6 23.1 1.0 C11 A:579201 4.1 20.6 1.0 O19 A:579201 4.3 27.6 1.0 C25 A:579201 4.6 31.4 1.0 C22 A:579201 4.6 30.9 1.0 CZ3 A:TRP81 4.8 16.4 1.0

M.Hugle, X.Lucas, G.Weitzel, D.Ostrovskyi, B.Breit, S.Gerhardt, O.Einsle, S.Gunther, D.Wohlwend. 4-Acyl Pyrrole Derivatives Yield Novel Vectors For Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1). J.Med.Chem. V. 59 1518 2016.
ISSN: ISSN 0022-2623
PubMed: 26731611
DOI: 10.1021/ACS.JMEDCHEM.5B01267