Fluorine in PDB 7yq9: Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine

The structure of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine, PDB code: 7yq9 was solved by J.H.Kim, B.I.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.50 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.498, 32.398, 79.474, 90, 89.99, 90
R / Rfree (%)	17.9 / 20.1

The structure of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine (pdb code 7yq9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine, PDB code: 7yq9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine


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 BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:17.7 occ:1.00 F23 A:JLX202 0.0 17.7 1.0 C22 A:JLX202 1.4 17.2 1.0 F25 A:JLX202 2.2 20.5 1.0 F24 A:JLX202 2.3 17.7 1.0 C1 A:JLX202 2.4 14.6 1.0 N2 A:JLX202 3.1 15.8 1.0 CD1 A:LEU92 3.2 13.5 1.0 N6 A:JLX202 3.3 14.6 1.0 CG2 A:VAL87 3.4 12.8 1.0 N5 A:JLX202 3.5 14.6 1.0 O A:HOH341 3.5 16.7 1.0 CG1 A:VAL87 3.6 15.3 1.0 CB A:VAL87 4.0 9.6 1.0 C3 A:JLX202 4.3 15.4 1.0 CA A:VAL87 4.3 10.1 1.0 O A:PRO82 4.4 11.3 1.0 CD1 A:LEU94 4.4 11.5 1.0 O A:HOH338 4.4 16.5 1.0 N4 A:JLX202 4.5 14.6 1.0 O A:HOH321 4.6 12.4 1.0 C7 A:JLX202 4.7 20.9 1.0 CG A:LEU92 4.7 12.5 1.0 CD1 A:ILE146 4.9 24.3 1.0 C11 A:JLX202 5.0 25.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine


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 BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:17.7 occ:1.00 F24 A:JLX202 0.0 17.7 1.0 C22 A:JLX202 1.4 17.2 1.0 F25 A:JLX202 2.2 20.5 1.0 F23 A:JLX202 2.3 17.7 1.0 C1 A:JLX202 2.3 14.6 1.0 N5 A:JLX202 2.8 14.6 1.0 O A:PRO82 3.3 11.3 1.0 O A:HOH321 3.4 12.4 1.0 CG2 A:VAL87 3.4 12.8 1.0 N2 A:JLX202 3.6 15.8 1.0 CD1 A:ILE146 4.0 24.3 1.0 O A:HOH310 4.1 14.4 1.0 N4 A:JLX202 4.1 14.6 1.0 O A:HOH341 4.1 16.7 1.0 C A:PRO82 4.2 9.9 1.0 CB A:PRO82 4.3 10.6 1.0 O A:HOH325 4.4 14.5 1.0 N6 A:JLX202 4.4 14.6 1.0 C3 A:JLX202 4.5 15.4 1.0 CE1 A:PHE83 4.5 10.6 1.0 CD1 A:PHE83 4.6 12.5 1.0 CB A:VAL87 4.7 9.6 1.0 CA A:PRO82 4.7 9.8 1.0 O A:HOH339 4.7 17.2 1.0 CG1 A:VAL87 4.9 15.3 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:20.5 occ:1.00 F25 A:JLX202 0.0 20.5 1.0 C22 A:JLX202 1.4 17.2 1.0 F23 A:JLX202 2.2 17.7 1.0 F24 A:JLX202 2.2 17.7 1.0 C1 A:JLX202 2.3 14.6 1.0 N2 A:JLX202 2.9 15.8 1.0 N6 A:JLX202 3.0 14.6 1.0 CD1 A:ILE146 3.1 24.3 1.0 CB A:PRO82 3.4 10.6 1.0 N5 A:JLX202 3.5 14.6 1.0 O A:PRO82 3.8 11.3 1.0 O A:HOH341 3.8 16.7 1.0 CA A:PRO82 4.1 9.8 1.0 C3 A:JLX202 4.1 15.4 1.0 C18 A:JLX202 4.2 26.5 1.0 C A:PRO82 4.3 9.9 1.0 N4 A:JLX202 4.4 14.6 1.0 C7 A:JLX202 4.4 20.9 1.0 CD1 A:LEU92 4.5 13.5 1.0 CG1 A:ILE146 4.6 13.9 1.0 C19 A:JLX202 4.6 21.6 1.0 C11 A:JLX202 4.7 25.0 1.0 CG A:PRO82 4.7 8.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:18.9 occ:1.00 F23 B:JLX202 0.0 18.9 1.0 C22 B:JLX202 1.4 16.2 1.0 F24 B:JLX202 2.2 19.0 1.0 F25 B:JLX202 2.2 17.5 1.0 C1 B:JLX202 2.4 14.6 1.0 N2 B:JLX202 3.1 16.1 1.0 CD1 B:LEU92 3.2 13.4 1.0 N6 B:JLX202 3.3 15.4 1.0 CG2 B:VAL87 3.4 11.8 1.0 N5 B:JLX202 3.5 14.6 1.0 O B:HOH339 3.6 16.6 1.0 CG1 B:VAL87 3.6 14.0 1.0 CB B:VAL87 4.0 8.4 1.0 C3 B:JLX202 4.3 16.6 1.0 CA B:VAL87 4.3 10.8 1.0 O B:PRO82 4.4 12.0 1.0 CD1 B:LEU94 4.4 11.9 1.0 O B:HOH332 4.4 18.4 1.0 N4 B:JLX202 4.5 14.6 1.0 O B:HOH324 4.6 12.7 1.0 C7 B:JLX202 4.7 22.3 1.0 CG B:LEU92 4.7 14.4 1.0 CD1 B:ILE146 4.9 22.3 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:19.0 occ:1.00 F24 B:JLX202 0.0 19.0 1.0 C22 B:JLX202 1.4 16.2 1.0 F23 B:JLX202 2.2 18.9 1.0 F25 B:JLX202 2.2 17.5 1.0 C1 B:JLX202 2.3 14.6 1.0 N2 B:JLX202 2.9 16.1 1.0 N6 B:JLX202 3.0 15.4 1.0 CD1 B:ILE146 3.2 22.3 1.0 CB B:PRO82 3.5 10.8 1.0 N5 B:JLX202 3.5 14.6 1.0 O B:PRO82 3.8 12.0 1.0 O B:HOH339 3.8 16.6 1.0 CA B:PRO82 4.1 10.1 1.0 C3 B:JLX202 4.1 16.6 1.0 C18 B:JLX202 4.3 28.0 1.0 C B:PRO82 4.3 12.4 1.0 N4 B:JLX202 4.4 14.6 1.0 C7 B:JLX202 4.4 22.3 1.0 CD1 B:LEU92 4.5 13.4 1.0 CG1 B:ILE146 4.6 13.5 1.0 C11 B:JLX202 4.6 26.0 1.0 C19 B:JLX202 4.7 24.2 1.0 CG B:PRO82 4.7 9.9 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2- (1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2,4]Triazolo[4,3- B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:17.5 occ:1.00 F25 B:JLX202 0.0 17.5 1.0 C22 B:JLX202 1.4 16.2 1.0 F23 B:JLX202 2.2 18.9 1.0 F24 B:JLX202 2.2 19.0 1.0 C1 B:JLX202 2.3 14.6 1.0 N5 B:JLX202 2.8 14.6 1.0 O B:PRO82 3.3 12.0 1.0 O B:HOH324 3.4 12.7 1.0 CG2 B:VAL87 3.4 11.8 1.0 N2 B:JLX202 3.6 16.1 1.0 CD1 B:ILE146 4.0 22.3 1.0 O B:HOH309 4.1 15.2 1.0 N4 B:JLX202 4.1 14.6 1.0 C B:PRO82 4.2 12.4 1.0 O B:HOH339 4.2 16.6 1.0 CB B:PRO82 4.3 10.8 1.0 O B:HOH318 4.4 15.9 1.0 N6 B:JLX202 4.4 15.4 1.0 C3 B:JLX202 4.5 16.6 1.0 CE1 B:PHE83 4.6 11.1 1.0 CD1 B:PHE83 4.6 13.8 1.0 CB B:VAL87 4.6 8.4 1.0 CA B:PRO82 4.7 10.1 1.0 O B:HOH329 4.8 17.1 1.0 CG1 B:VAL87 4.9 14.0 1.0

J.H.Kim, B.I.Lee. Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with N-[2-(1H-Indol-3-Yl)Ethyl]-3-(Trifluoromethyl)[1,2, 4]Triazolo[4,3-B]Pyridazin-6-Amine To Be Published.