Sodium in PDB 7ymg: Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with 2-({3- Ethyl-[1,2,4]Triazolo[4,3-B]Pyridazin-6-Yl}Amino)-3-(1H-Indol-3-Yl) Propan-1-Ol

The structure of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with 2-({3- Ethyl-[1,2,4]Triazolo[4,3-B]Pyridazin-6-Yl}Amino)-3-(1H-Indol-3-Yl) Propan-1-Ol, PDB code: 7ymg 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)	30.54 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.573, 32.454, 79.634, 90, 89.97, 90
R / Rfree (%)	17.7 / 19.6

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

Sodium binding site 1 out of 2 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with 2-({3- Ethyl-[1,2,4]Triazolo[4,3-B]Pyridazin-6-Yl}Amino)-3-(1H-Indol-3-Yl) Propan-1-Ol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with 2-({3- Ethyl-[1,2,4]Triazolo[4,3-B]Pyridazin-6-Yl}Amino)-3-(1H-Indol-3-Yl) Propan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Na201 b:12.2 occ:1.00 O A:GLU163 2.3 14.8 1.0 O A:LYS160 2.3 12.3 1.0 O A:HOH326 2.3 12.9 1.0 OH A:TYR65 2.4 17.5 1.0 C A:LYS160 3.4 10.2 1.0 CZ A:TYR65 3.4 12.4 1.0 C A:GLU163 3.4 14.2 1.0 CE2 A:TYR65 3.8 12.4 1.0 N A:GLU163 3.9 12.8 1.0 CA A:LYS160 4.0 11.7 1.0 CA A:GLU163 4.1 14.8 1.0 CB A:GLU163 4.3 16.7 1.0 N A:ILE161 4.4 11.0 1.0 O A:GLN159 4.4 13.4 1.0 CE1 A:TYR65 4.5 15.5 1.0 N A:LEU164 4.5 15.2 1.0 CA A:ILE161 4.6 11.1 1.0 N A:ASN162 4.7 11.5 1.0 C A:ILE161 4.8 11.2 1.0 CA A:LEU164 4.9 14.2 1.0 CB A:LYS160 4.9 12.3 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with 2-({3- Ethyl-[1,2,4]Triazolo[4,3-B]Pyridazin-6-Yl}Amino)-3-(1H-Indol-3-Yl) Propan-1-Ol


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of BRD4 Bromodomain 1 (BD1) in Complex with 2-({3- Ethyl-[1,2,4]Triazolo[4,3-B]Pyridazin-6-Yl}Amino)-3-(1H-Indol-3-Yl) Propan-1-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:Na201 b:11.9 occ:1.00 O B:GLU163 2.3 15.1 1.0 O B:LYS160 2.3 11.6 1.0 O B:HOH320 2.4 13.1 1.0 OH B:TYR65 2.4 16.5 1.0 C B:LYS160 3.4 9.6 1.0 CZ B:TYR65 3.4 12.9 1.0 C B:GLU163 3.4 13.1 1.0 CE2 B:TYR65 3.8 12.4 1.0 N B:GLU163 3.9 12.8 1.0 CA B:LYS160 4.0 11.7 1.0 CA B:GLU163 4.1 13.8 1.0 CB B:GLU163 4.2 16.0 1.0 N B:ILE161 4.4 10.5 1.0 O B:GLN159 4.4 14.1 1.0 CE1 B:TYR65 4.5 16.3 1.0 N B:LEU164 4.5 14.0 1.0 CA B:ILE161 4.6 11.8 1.0 N B:ASN162 4.7 11.6 1.0 C B:ILE161 4.8 10.6 1.0 CB B:LYS160 4.8 13.4 1.0 CA B:LEU164 4.9 12.2 1.0

J.H.Kim, B.I.Lee. Structure of BRD4 BD1 Domain in Complex with A Inhibitor To Be Published.