Chlorine 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:

Fluorine

(F)

6 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl201 b:38.0 occ:1.00 N A:GLN59 3.0 16.9 1.0 O A:HOH344 3.5 27.4 1.0 O A:GLN59 3.7 20.3 1.0 CA A:ARG58 3.7 15.3 1.0 CG A:ARG58 3.7 26.8 1.0 C A:ARG58 3.8 16.4 1.0 CA A:GLN59 3.9 19.8 1.0 CB A:GLN59 4.0 20.9 1.0 CG B:LYS102 4.1 14.3 1.0 CG A:GLN59 4.2 30.1 1.0 C A:GLN59 4.2 19.4 1.0 CB A:ARG58 4.3 24.0 1.0 CD B:LYS102 4.3 13.7 1.0 CE B:LYS102 4.4 12.5 1.0 CB B:LYS102 4.6 11.7 1.0 O A:LYS57 4.8 15.9 1.0 N A:ARG58 4.9 15.6 1.0 OE1 A:GLN59 5.0 47.4 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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 B:Cl201 b:37.1 occ:1.00 N B:GLN59 3.0 16.4 1.0 O B:HOH333 3.4 27.9 1.0 CA B:ARG58 3.7 15.9 1.0 O B:GLN59 3.7 20.1 1.0 CG B:ARG58 3.7 23.0 1.0 C B:ARG58 3.8 14.2 1.0 CA B:GLN59 3.9 22.1 1.0 CB B:GLN59 3.9 21.9 1.0 C B:GLN59 4.3 17.9 1.0 CB B:ARG58 4.3 22.2 1.0 CG B:GLN59 4.4 32.0 1.0 O B:LYS57 4.7 15.2 1.0 N B:ARG58 4.8 14.5 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.