Fluorine in PDB 7rui: Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844

The structure of Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844, PDB code: 7rui was solved by K.M.Ratia, R.Xiong, Y.Li, Z.Shen, J.Zhao, F.Huang, O.Dubrovyskyii, G.R.Thatcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.36 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.158, 42.303, 90.557, 90, 90, 90
R / Rfree (%)	16.9 / 19

The binding sites of Fluorine atom in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844 (pdb code 7rui). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844, PDB code: 7rui:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:16.5 occ:1.00 F35 A:7QZ201 0.0 16.5 1.0 C34 A:7QZ201 1.3 15.8 1.0 F36 A:7QZ201 2.1 16.2 1.0 F37 A:7QZ201 2.1 18.4 1.0 C33 A:7QZ201 2.3 15.4 1.0 O A:TRP81 3.0 14.9 1.0 N A:GLN85 3.1 13.9 1.0 O A:PRO82 3.3 13.3 1.0 N A:GLN84 3.5 13.4 1.0 C A:PRO82 3.5 13.2 1.0 O A:GLN85 3.6 12.8 1.0 CB A:GLN85 3.6 16.7 1.0 CA A:GLN85 3.7 14.3 1.0 C A:GLN84 3.9 15.2 1.0 S32 A:7QZ201 3.9 15.1 1.0 CA A:PRO82 3.9 13.1 1.0 N A:PHE83 4.0 13.5 1.0 CA A:GLN84 4.0 14.5 1.0 CG A:GLN85 4.0 22.6 1.0 C A:GLN85 4.0 13.6 1.0 C A:TRP81 4.1 14.3 1.0 C A:PHE83 4.2 14.7 1.0 CB A:GLN84 4.3 15.4 1.0 O39 A:7QZ201 4.3 16.9 1.0 N31 A:7QZ201 4.4 15.2 1.0 CA A:PHE83 4.5 13.4 1.0 N A:PRO82 4.5 13.3 1.0 O A:HOH352 4.7 15.8 1.0 O38 A:7QZ201 4.9 15.2 1.0 O A:PRO86 4.9 15.1 1.0 O A:GLN84 4.9 17.3 1.0

Fluorine binding site 2 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:16.2 occ:1.00 F36 A:7QZ201 0.0 16.2 1.0 C34 A:7QZ201 1.4 15.8 1.0 F35 A:7QZ201 2.1 16.5 1.0 F37 A:7QZ201 2.2 18.4 1.0 C33 A:7QZ201 2.4 15.4 1.0 N31 A:7QZ201 2.9 15.2 1.0 S32 A:7QZ201 3.1 15.1 1.0 O A:TRP81 3.2 14.9 1.0 O A:HOH345 3.4 19.6 1.0 O39 A:7QZ201 3.5 16.9 1.0 C10 A:7QZ201 3.6 13.8 1.0 CA A:PRO82 3.6 13.1 1.0 CE3 A:TRP81 3.7 14.9 1.0 CZ3 A:TRP81 3.8 16.0 1.0 O A:PRO82 3.9 13.3 1.0 C A:PRO82 3.9 13.2 1.0 C A:TRP81 4.0 14.3 1.0 C09 A:7QZ201 4.1 13.4 1.0 N A:PRO82 4.2 13.3 1.0 O38 A:7QZ201 4.3 15.2 1.0 C11 A:7QZ201 4.4 14.3 1.0 CB A:PRO82 4.7 13.8 1.0 N A:PHE83 4.9 13.5 1.0 C16 A:7QZ201 4.9 14.4 1.0 CD2 A:TRP81 5.0 14.5 1.0

Fluorine binding site 3 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:18.4 occ:1.00 F37 A:7QZ201 0.0 18.4 1.0 C34 A:7QZ201 1.4 15.8 1.0 F35 A:7QZ201 2.1 16.5 1.0 F36 A:7QZ201 2.2 16.2 1.0 C33 A:7QZ201 2.4 15.4 1.0 O39 A:7QZ201 2.8 16.9 1.0 S32 A:7QZ201 3.1 15.1 1.0 CB A:GLN85 3.5 16.7 1.0 CG A:GLN85 3.7 22.6 1.0 N31 A:7QZ201 3.8 15.2 1.0 O A:HOH345 3.8 19.6 1.0 N A:GLN85 4.3 13.9 1.0 O38 A:7QZ201 4.4 15.2 1.0 CA A:GLN85 4.4 14.3 1.0 O A:TRP81 4.5 14.9 1.0 O A:GLN85 4.7 12.8 1.0 O A:PRO86 4.7 15.1 1.0 O A:HOH324 4.7 20.6 1.0 NZ A:LYS91 4.8 23.4 1.0 C A:GLN85 4.8 13.6 1.0 C10 A:7QZ201 4.9 13.8 1.0

Fluorine binding site 4 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:29.0 occ:1.00 F49 A:7QZ201 0.0 29.0 1.0 C48 A:7QZ201 1.3 28.0 1.0 C43 A:7QZ201 2.2 22.4 1.0 C47 A:7QZ201 2.4 30.5 1.0 N42 A:7QZ201 2.5 18.1 1.0 OD1 A:ASN140 3.0 15.5 1.0 O A:HOH393 3.1 27.0 1.0 O A:HOH301 3.2 30.7 1.0 C44 A:7QZ201 3.4 23.5 1.0 CE2 A:TYR139 3.5 21.5 1.0 C46 A:7QZ201 3.6 27.4 1.0 CD2 A:TYR139 3.8 17.6 1.0 C41 A:7QZ201 3.9 18.6 1.0 C45 A:7QZ201 4.0 25.9 1.0 CG A:ASN140 4.0 13.5 1.0 CA A:ASN140 4.3 13.1 1.0 O A:TYR139 4.3 16.1 1.0 CB A:ASN140 4.4 12.9 1.0 CZ A:TYR139 4.5 21.2 1.0 N40 A:7QZ201 4.6 14.4 1.0 O50 A:7QZ201 4.7 19.3 1.0 O A:HOH321 4.8 30.0 1.0 C A:TYR139 4.8 13.2 1.0 OH A:TYR139 4.8 26.0 1.0 OD2 A:ASP144 4.9 45.6 1.0 N A:ASN140 4.9 13.7 1.0 CG A:TYR139 5.0 16.8 1.0

R.Xiong, K.M.Ratia, Y.Li, Z.Shen, J.Zhao, F.Huang, O.Dubrovyskyii, G.R.Thatcher. Bromodomain-Containing Protein 4 (BRD4) Bromodomain 1 (BD1) Complexed with XR844 To Be Published.