Fluorine in PDB 5ti6: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841881

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841881, PDB code: 5ti6 was solved by J.-Y.Zhu, S.W.J.Ember, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.37 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.330, 43.760, 78.730, 90.00, 90.00, 90.00
R / Rfree (%)	13.2 / 18.6

The binding sites of Fluorine atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841881 (pdb code 5ti6). 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 Inhibitor 8841881, PDB code: 5ti6:
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 Inhibitor 8841881


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 Inhibitor 8841881 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:17.2 occ:1.00 F05 A:7CO201 0.0 17.2 1.0 C04 A:7CO201 1.3 19.3 1.0 C06 A:7CO201 2.3 19.0 1.0 C03 A:7CO201 2.4 20.0 1.0 HB3 A:PRO82 2.5 7.2 1.0 H061 A:7CO201 2.6 22.8 1.0 O01 A:7CO201 2.6 21.3 1.0 HD13 A:ILE146 2.6 8.6 1.0 HG3 A:PRO82 2.9 7.0 1.0 S02 A:7CO201 3.1 21.9 1.0 CB A:PRO82 3.3 6.0 1.0 HH2 A:TRP81 3.3 11.5 1.0 CG A:PRO82 3.4 5.8 1.0 H161 A:7CO201 3.4 15.0 1.0 HZ3 A:TRP81 3.4 11.8 1.0 HG2 A:PRO82 3.5 7.0 1.0 H131 A:7CO201 3.5 19.0 1.0 CH2 A:TRP81 3.5 9.6 1.0 CD1 A:ILE146 3.5 7.1 1.0 CZ3 A:TRP81 3.6 9.8 1.0 C07 A:7CO201 3.6 19.1 1.0 C09 A:7CO201 3.6 19.8 1.0 HD11 A:ILE146 3.8 8.6 1.0 HB2 A:PRO82 3.9 7.2 1.0 HD12 A:ILE146 3.9 8.6 1.0 C13 A:7CO201 3.9 15.8 1.0 C08 A:7CO201 4.1 19.0 1.0 N11 A:7CO201 4.2 20.2 1.0 HA A:PRO82 4.2 6.2 1.0 O A:HOH391 4.3 17.7 1.0 HB A:ILE146 4.3 5.3 1.0 C12 A:7CO201 4.3 17.7 1.0 O24 A:7CO201 4.3 21.0 1.0 C16 A:7CO201 4.3 12.5 1.0 CZ2 A:TRP81 4.4 8.4 1.0 CA A:PRO82 4.4 5.2 1.0 H071 A:7CO201 4.4 22.9 1.0 CE3 A:TRP81 4.5 9.7 1.0 CG1 A:ILE146 4.6 5.8 1.0 HG12 A:ILE146 4.6 6.9 1.0 C14 A:7CO201 4.7 14.1 1.0 H162 A:7CO201 4.7 15.0 1.0 HE2 A:MET149 4.7 10.0 1.0 F10 A:7CO201 4.7 18.1 1.0 HZ2 A:TRP81 4.7 10.1 1.0 CD A:PRO82 4.8 7.0 1.0 N15 A:7CO201 4.9 12.0 1.0 HE3 A:TRP81 4.9 11.6 1.0 H111 A:7CO201 4.9 24.2 1.0 SD A:MET149 4.9 8.3 1.0 CB A:ILE146 4.9 4.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with Inhibitor 8841881


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 Inhibitor 8841881 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:18.1 occ:1.00 F10 A:7CO201 0.0 18.1 1.0 C09 A:7CO201 1.3 19.8 1.0 C03 A:7CO201 2.3 20.0 1.0 C08 A:7CO201 2.4 19.0 1.0 H111 A:7CO201 2.5 24.2 1.0 H081 A:7CO201 2.6 22.8 1.0 S02 A:7CO201 2.9 21.9 1.0 N11 A:7CO201 2.9 20.2 1.0 O24 A:7CO201 3.0 21.0 1.0 O A:HOH365 3.3 15.0 1.0 H231 A:7CO201 3.4 19.8 1.0 C07 A:7CO201 3.6 19.1 1.0 C04 A:7CO201 3.6 19.3 1.0 C12 A:7CO201 3.7 17.7 1.0 C23 A:7CO201 3.8 16.5 1.0 O A:HOH472 3.9 20.4 1.0 C06 A:7CO201 4.1 19.0 1.0 H071 A:7CO201 4.4 22.9 1.0 O01 A:7CO201 4.4 21.3 1.0 F05 A:7CO201 4.7 17.2 1.0 C13 A:7CO201 4.8 15.8 1.0 HD21 A:LEU92 4.9 19.4 1.0

B.K.Allen, S.Mehta, S.W.J.Ember, J.Y.Zhu, E.Schonbrunn, N.G.Ayad, S.C.Schurer. Identification of A Novel Class of BRD4 Inhibitors By Computational Screening and Binding Simulations. Acs Omega V. 2 4760 2017.
ISSN: ESSN 2470-1343
PubMed: 28884163
DOI: 10.1021/ACSOMEGA.7B00553