Sodium in PDB 4e96: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor Pfi-1

The structure of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor Pfi-1, PDB code: 4e96 was solved by P.Filippakopoulos, S.Picaud, I.Felletar, O.Fedorov, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, P.Fish, M.Bunnage, D.Owen, S.Knapp, A.Cook, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.35 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.710, 46.710, 78.250, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 28.5

The binding sites of Sodium atom in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor Pfi-1 (pdb code 4e96). 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 the Inhibitor Pfi-1, PDB code: 4e96:

Sodium binding site 1 out of 1 in the Crystal Structure of the First Bromodomain of Human BRD4 in Complex with the Inhibitor Pfi-1


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 the Inhibitor Pfi-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na202 b:14.4 occ:1.00 N A:LYS57 3.7 32.5 1.0 CB A:LYS57 3.7 29.4 1.0 O A:LYS57 3.9 25.7 1.0 CG A:LYS57 3.9 36.0 1.0 CA A:LYS57 4.2 35.3 1.0 C A:LYS57 4.4 32.0 1.0 O A:HOH340 4.7 38.8 1.0 C A:PRO56 4.8 31.5 1.0 CA A:PRO56 4.9 32.3 1.0

P.V.Fish, P.Filippakopoulos, G.Bish, P.E.Brennan, M.E.Bunnage, A.S.Cook, O.Federov, B.S.Gerstenberger, H.Jones, S.Knapp, B.Marsden, K.Nocka, D.R.Owen, M.Philpott, S.Picaud, M.J.Primiano, M.J.Ralph, N.Sciammetta, J.D.Trzupek. Identification of A Chemical Probe For Bromo and Extra C-Terminal Bromodomain Inhibition Through Optimization of A Fragment-Derived Hit. J.Med.Chem. V. 55 9831 2012.
ISSN: ISSN 0022-2623
PubMed: 23095041
DOI: 10.1021/JM3010515