Sodium in PDB 4gpj: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Isoxazolylbenzimidazole Ligand

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Isoxazolylbenzimidazole Ligand, PDB code: 4gpj was solved by P.Filippakopoulos, S.Picaud, J.Qi, I.Felletar, T.D.Heightman, P.Brennan, F.Von Delft, C.Bountra, C.H.Arrowsmith, A.Edwards, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.67 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.290, 44.380, 79.120, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 20.4

The binding sites of Sodium atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Isoxazolylbenzimidazole Ligand (pdb code 4gpj). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Isoxazolylbenzimidazole Ligand, PDB code: 4gpj:

Sodium binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Isoxazolylbenzimidazole Ligand


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 the First Bromodomain of Human BRD4 in Complex with A Isoxazolylbenzimidazole Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Na204 b:18.2 occ:1.00 OH A:TYR97 2.7 11.0 1.0 O A:HOH311 3.1 12.4 1.0 O A:HOH307 3.1 15.5 1.0 O A:MET105 3.1 10.1 1.0 ND2 A:ASN135 3.1 9.4 1.0 N A:MET105 3.2 8.6 1.0 CA A:PRO104 3.7 10.2 1.0 O A:HOH308 3.7 12.6 1.0 CB A:ASN135 3.7 9.6 1.0 O A:HOH317 3.8 9.8 1.0 CG A:ASN135 3.9 10.8 1.0 CZ A:TYR97 3.9 11.6 1.0 C A:PRO104 4.0 9.6 1.0 C A:MET105 4.0 9.9 1.0 CB A:PRO104 4.1 13.0 1.0 CA A:MET105 4.2 8.4 1.0 CG2 A:ILE101 4.2 11.4 1.0 CE1 A:TYR97 4.3 10.7 1.0 CG2 A:VAL87 4.5 12.6 1.0 O A:HOH302 4.7 9.1 1.0 N A:PRO104 5.0 11.2 1.0

D.Hay, O.Fedorov, P.Filippakopoulos, S.Picaud, S.Martin, M.Philpott, D.Hewings, S.Uttakar, T.D.Heightman, S.Conway, S.Knapp, P.Brennan. The Design and Synthesis of 5- and 6-Isoxazolylbenzimidazoles As Selective Inhibitors of the Bet Bromodomains To Be Published.