Fluorine in PDB 5f63: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with SG3-179

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with SG3-179, PDB code: 5f63 was solved by S.W.Ember, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.38 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.890, 44.440, 78.750, 90.00, 90.00, 90.00
R / Rfree (%)	12.7 / 15.9

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with SG3-179 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with SG3-179 (pdb code 5f63). 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 SG3-179, PDB code: 5f63:

Fluorine binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with SG3-179


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 SG3-179 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:19.9 occ:1.00 F27 A:5W2201 0.0 19.9 1.0 C26 A:5W2201 1.3 15.6 1.0 C28 A:5W2201 2.4 19.0 1.0 C25 A:5W2201 2.4 11.8 1.0 HD23 A:LEU92 2.6 15.5 1.0 H251 A:5W2201 2.6 14.1 1.0 O38 A:5W2201 2.7 26.8 1.0 C29 A:5W2201 2.9 25.8 1.0 HB3 A:LEU92 2.9 12.6 1.0 O A:HOH397 3.0 23.6 1.0 HD12 A:LEU92 3.0 16.8 1.0 H041 A:5W2201 3.2 9.3 1.0 N04 A:5W2201 3.3 7.8 1.0 HD13 A:LEU94 3.5 18.9 1.0 CD2 A:LEU92 3.5 12.9 1.0 C03 A:5W2201 3.7 7.0 1.0 C24 A:5W2201 3.7 9.9 1.0 C39 A:5W2201 3.7 17.1 1.0 HD23 A:LEU94 3.7 20.7 1.0 CB A:LEU92 3.8 10.5 1.0 O A:HOH398 3.8 31.7 1.0 CD1 A:LEU92 3.8 14.0 1.0 CG A:LEU92 3.9 12.4 1.0 HD21 A:LEU92 4.0 15.5 1.0 H121 A:5W2201 4.1 7.8 1.0 O10 A:5W2201 4.1 11.0 1.0 C12 A:5W2201 4.1 6.5 1.0 HD22 A:LEU92 4.1 15.5 1.0 N30 A:5W2201 4.1 31.4 1.0 S05 A:5W2201 4.2 9.6 1.0 C40 A:5W2201 4.2 13.5 1.0 HD13 A:LEU92 4.3 16.8 1.0 C02 A:5W2201 4.3 7.2 1.0 HB2 A:LEU92 4.4 12.6 1.0 O A:LEU92 4.4 13.8 1.0 CD1 A:LEU94 4.4 15.8 1.0 O11 A:5W2201 4.4 9.2 1.0 H391 A:5W2201 4.5 20.6 1.0 HG A:LEU94 4.5 18.2 1.0 HA A:LEU92 4.5 13.2 1.0 HD11 A:LEU92 4.5 16.8 1.0 H301 A:5W2201 4.5 37.7 1.0 CD2 A:LEU94 4.6 17.2 1.0 CA A:LEU92 4.7 11.0 1.0 CG A:LEU94 4.8 15.2 1.0 CL1 A:5W2201 4.8 9.1 1.0 N23 A:5W2201 4.9 6.6 1.0 HG A:LEU92 4.9 14.8 1.0 HD11 A:LEU94 4.9 18.9 1.0 N41 A:5W2201 4.9 5.3 1.0 H321 A:5W2201 5.0 46.9 1.0

S.W.Ember, Q.T.Lambert, N.Berndt, S.Gunawan, M.Ayaz, M.Tauro, J.Y.Zhu, P.J.Cranfill, P.Greninger, C.C.Lynch, C.H.Benes, H.R.Lawrence, G.W.Reuther, N.J.Lawrence, E.Schonbrunn. Potent Dual Bet Bromodomain-Kinase Inhibitors As Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther. V. 16 1054 2017.
ISSN: ESSN 1538-8514
PubMed: 28336808
DOI: 10.1158/1535-7163.MCT-16-0568-T