Fluorine in PDB 7ruh: Bromodomain-Containing Protein 4 (BRD4) Bromodomain 2 (BD2) Complexed with XR844

The structure of Bromodomain-Containing Protein 4 (BRD4) Bromodomain 2 (BD2) Complexed with XR844, PDB code: 7ruh 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)	19.90 / 1.70
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.98, 53.168, 72.481, 90, 90, 90
R / Rfree (%)	18.3 / 21.8

The binding sites of Fluorine atom in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 2 (BD2) Complexed with XR844 (pdb code 7ruh). 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 2 (BD2) Complexed with XR844, PDB code: 7ruh:
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 2 (BD2) 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 2 (BD2) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:24.2 occ:1.00 F35 A:7QZ501 0.0 24.2 1.0 C34 A:7QZ501 1.3 26.3 1.0 F36 A:7QZ501 2.1 24.9 1.0 F37 A:7QZ501 2.1 25.0 1.0 C33 A:7QZ501 2.4 23.3 1.0 N A:LYS378 3.0 20.4 1.0 O A:TRP374 3.0 19.2 1.0 N A:TYR377 3.3 20.1 1.0 O A:PRO375 3.3 19.4 1.0 C A:PRO375 3.4 18.9 1.0 O A:LYS378 3.4 20.5 1.0 O A:HOH626 3.6 22.8 1.0 CB A:TYR377 3.7 20.2 1.0 CA A:LYS378 3.8 22.2 1.0 CA A:TYR377 3.8 20.3 1.0 CB A:LYS378 3.8 26.0 1.0 C A:TYR377 3.8 22.4 1.0 CA A:PRO375 3.9 18.4 1.0 N A:PHE376 3.9 16.6 1.0 C A:LYS378 4.0 23.0 1.0 C A:PHE376 4.0 16.4 1.0 S32 A:7QZ501 4.0 24.8 1.0 C A:TRP374 4.1 19.2 1.0 CA A:PHE376 4.3 16.2 1.0 CG A:LYS378 4.4 31.0 1.0 O39 A:7QZ501 4.4 28.7 1.0 N31 A:7QZ501 4.5 23.3 1.0 N A:PRO375 4.5 19.4 1.0 O A:HOH620 4.5 20.9 1.0 CG A:TYR377 4.8 21.4 1.0 O A:PHE376 4.8 15.7 1.0 O A:HOH662 4.9 28.0 1.0 O38 A:7QZ501 5.0 28.3 1.0 CD A:LYS378 5.0 38.5 1.0 O A:TYR377 5.0 21.4 1.0

Fluorine binding site 2 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 2 (BD2) 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 2 (BD2) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:24.9 occ:1.00 F36 A:7QZ501 0.0 24.9 1.0 C34 A:7QZ501 1.3 26.3 1.0 F37 A:7QZ501 2.1 25.0 1.0 F35 A:7QZ501 2.1 24.2 1.0 C33 A:7QZ501 2.5 23.3 1.0 N31 A:7QZ501 2.9 23.3 1.0 O A:TRP374 3.1 19.2 1.0 O A:HOH626 3.2 22.8 1.0 S32 A:7QZ501 3.2 24.8 1.0 O A:HOH662 3.4 28.0 1.0 O A:HOH610 3.5 30.9 1.0 CA A:PRO375 3.5 18.4 1.0 C10 A:7QZ501 3.6 22.2 1.0 CE3 A:TRP374 3.7 25.1 1.0 O39 A:7QZ501 3.7 28.7 1.0 CZ3 A:TRP374 3.9 25.6 1.0 C A:PRO375 3.9 18.9 1.0 O A:PRO375 3.9 19.4 1.0 C A:TRP374 4.0 19.2 1.0 C09 A:7QZ501 4.0 20.9 1.0 N A:PRO375 4.2 19.4 1.0 O38 A:7QZ501 4.4 28.3 1.0 C11 A:7QZ501 4.6 24.1 1.0 CB A:PRO375 4.7 19.1 1.0 N A:PHE376 4.8 16.6 1.0 CD2 A:TRP374 4.9 22.9 1.0

Fluorine binding site 3 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 2 (BD2) 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 2 (BD2) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:25.0 occ:1.00 F37 A:7QZ501 0.0 25.0 1.0 C34 A:7QZ501 1.3 26.3 1.0 F36 A:7QZ501 2.1 24.9 1.0 F35 A:7QZ501 2.1 24.2 1.0 C33 A:7QZ501 2.4 23.3 1.0 O39 A:7QZ501 2.9 28.7 1.0 S32 A:7QZ501 3.2 24.8 1.0 O A:HOH626 3.5 22.8 1.0 N31 A:7QZ501 3.6 23.3 1.0 CB A:LYS378 3.7 26.0 1.0 O A:HOH662 3.8 28.0 1.0 O A:HOH610 3.9 30.9 1.0 CD A:LYS378 4.0 38.5 1.0 CG A:LYS378 4.1 31.0 1.0 N A:LYS378 4.2 20.4 1.0 O A:TRP374 4.4 19.2 1.0 CA A:LYS378 4.4 22.2 1.0 O38 A:7QZ501 4.4 28.3 1.0 O A:LYS378 4.5 20.5 1.0 CE A:LYS378 4.5 43.2 1.0 C A:LYS378 4.7 23.0 1.0 O A:HOH608 4.9 30.4 1.0 CB A:TYR377 4.9 20.2 1.0 C10 A:7QZ501 4.9 22.2 1.0 O A:PRO379 5.0 22.9 1.0

Fluorine binding site 4 out of 4 in the Bromodomain-Containing Protein 4 (BRD4) Bromodomain 2 (BD2) 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 2 (BD2) Complexed with XR844 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:31.1 occ:1.00 F49 A:7QZ501 0.0 31.1 1.0 C48 A:7QZ501 1.3 28.4 1.0 C43 A:7QZ501 2.3 23.8 1.0 C47 A:7QZ501 2.4 29.3 1.0 N42 A:7QZ501 2.6 19.8 1.0 CD A:PRO434 2.8 25.5 1.0 OD1 A:ASN433 3.5 24.9 1.0 C44 A:7QZ501 3.6 28.6 1.0 C46 A:7QZ501 3.6 27.3 1.0 CG A:PRO434 3.7 27.0 1.0 CD2 A:HIS437 3.8 27.8 1.0 CA A:ASN433 3.9 19.6 1.0 C41 A:7QZ501 4.0 21.8 1.0 CE2 A:TYR432 4.0 18.7 1.0 C45 A:7QZ501 4.1 27.3 1.0 N A:PRO434 4.1 22.5 1.0 CB A:ASN433 4.3 19.8 1.0 CG A:ASN433 4.3 19.4 1.0 NE2 A:HIS437 4.4 28.1 1.0 CD2 A:TYR432 4.5 17.1 1.0 CG A:HIS437 4.5 27.6 1.0 C A:ASN433 4.6 21.6 1.0 O A:TYR432 4.6 18.8 1.0 O50 A:7QZ501 4.7 23.7 1.0 N40 A:7QZ501 4.9 19.3 1.0 CZ A:TYR432 4.9 19.0 1.0 N A:ASN433 4.9 17.6 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 2 (BD2) Complexed with XR844 To Be Published.