Sodium in PDB 6qju: Crystal Structure of Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine

The structure of Crystal Structure of Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine, PDB code: 6qju was solved by M.B.Braun, T.Stehle, J.Heidrich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.67 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.951, 62.071, 84.783, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 16

The structure of Crystal Structure of Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Sodium atom in the Crystal Structure of Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine (pdb code 6qju). 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 Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine, PDB code: 6qju:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine


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 Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Na302 b:20.9 occ:1.00 O B:ILE114 2.8 11.5 1.0 O B:TYR113 2.8 12.6 1.0 O B:HOH501 2.8 39.5 1.0 O B:ASN116 2.8 19.9 1.0 C B:ILE114 3.4 10.1 1.0 O B:HOH450 3.5 21.0 1.0 C B:TYR113 3.9 10.9 1.0 CA B:ILE114 3.9 10.2 1.0 C B:ASN116 3.9 17.7 1.0 N B:ASN116 4.2 12.8 1.0 N B:TYR115 4.4 9.9 1.0 N B:ILE114 4.4 9.9 1.0 C B:TYR115 4.4 11.6 1.0 CA B:ASN116 4.7 14.7 1.0 O B:TYR115 4.8 12.9 1.0 N B:LYS117 4.8 20.2 1.0 CA B:TYR115 4.9 10.4 1.0 CD B:PRO118 4.9 26.9 1.0 CA B:LYS117 4.9 22.5 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine


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 Human Bromodomain Containing Protein 3 (BRD3) in Complex with 3-Bromo-1H-Indazol-5-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Na303 b:30.0 occ:1.00 OD1 B:ASN37 2.0 30.0 0.5 O B:HOH407 2.8 28.8 1.0 N B:GLN38 3.0 13.5 1.0 CG B:ASN37 3.0 30.0 0.5 CB B:THR36 3.3 16.6 1.0 CG B:GLN38 3.3 14.6 1.0 N B:ASN37 3.4 29.6 1.0 OG1 B:THR36 3.4 17.1 1.0 CB B:GLN38 3.5 13.4 1.0 CG B:GLU143 3.6 30.0 1.0 O B:HOH477 3.6 25.3 1.0 CA B:GLN38 3.8 12.4 1.0 ND2 B:ASN37 3.9 30.0 0.5 C B:ASN37 3.9 29.6 1.0 CA B:ASN37 3.9 30.0 0.5 CA B:ASN37 3.9 30.0 0.5 CB B:ASN37 3.9 30.0 0.5 CB B:ASN37 4.0 30.0 0.5 CA B:GLU143 4.1 30.0 1.0 C B:THR36 4.1 16.6 1.0 CB B:GLU143 4.1 30.0 1.0 CD B:GLN38 4.2 15.6 1.0 CG2 B:THR36 4.3 18.6 1.0 CA B:THR36 4.3 17.7 1.0 O B:HOH408 4.4 18.9 1.0 OE1 B:GLN38 4.4 17.3 1.0 OE2 B:GLU143 4.6 30.0 1.0 CD B:GLU143 4.7 30.0 1.0 O B:HOH415 4.9 16.8 1.0 O B:THR36 4.9 16.3 1.0 C B:GLU143 5.0 30.0 1.0 N B:LEU39 5.0 11.1 1.0 C B:GLN38 5.0 11.5 1.0 CG B:ASN37 5.0 30.0 0.5

M.B.Braun, S.Stehle, J.Heidrich, F.M.Boeckler. Br-O-Modomain (BRD3) Halogen Binding to A Small Molecule To Be Published.