Bromine in PDB 4hbv: Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Quinazolin Ligand

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

Resolution Low / High (Å)	32.37 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.690, 46.400, 76.870, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.1

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

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the First Bromodomain of Human BRD4 in Complex with A Quinazolin Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:29.8 occ:1.00 BR A:15E203 0.0 29.8 1.0 CAA A:15E203 1.9 22.7 1.0 CAB A:15E203 2.9 28.0 1.0 CAF A:15E203 2.9 19.0 1.0 CZ3 A:TRP81 3.6 20.9 1.0 CD2 A:LEU92 3.7 24.1 1.0 CH2 A:TRP81 3.8 19.4 1.0 O A:HOH323 4.2 20.4 1.0 CAC A:15E203 4.2 26.1 1.0 CAE A:15E203 4.2 23.9 1.0 O A:HOH398 4.6 37.7 1.0 C2 A:EDO202 4.6 29.0 1.0 CAD A:15E203 4.7 18.7 1.0 O2 A:EDO202 4.9 27.7 1.0 CE3 A:TRP81 4.9 23.6 1.0 O A:HOH372 4.9 28.6 1.0 CG A:LEU92 5.0 21.1 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