Bromine in PDB 7zaq: BRD4 in Complex with FRAGLITE19

The structure of BRD4 in Complex with FRAGLITE19, PDB code: 7zaq was solved by S.Turberville, M.P.Martin, I.Hope, M.E.M.Noble, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.81 / 1.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.732, 43.555, 79.628, 90, 90, 90
R / Rfree (%)	19.3 / 21.4

The binding sites of Bromine atom in the BRD4 in Complex with FRAGLITE19 (pdb code 7zaq). 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 BRD4 in Complex with FRAGLITE19, PDB code: 7zaq:

Bromine binding site 1 out of 1 in the BRD4 in Complex with FRAGLITE19


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of BRD4 in Complex with FRAGLITE19 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br204 b:67.8 occ:1.00 BR8 A:3Z7204 0.0 67.8 1.0 C5 A:3Z7204 1.9 41.6 1.0 HH A:TYR97 2.2 13.4 0.0 HA A:CYS136 2.5 10.6 1.0 O A:HOH347 2.7 21.0 1.0 C2 A:3Z7204 2.8 22.9 1.0 C6 A:3Z7204 2.8 40.9 1.0 H11 A:3Z7204 2.9 30.2 1.0 H13 A:3Z7204 2.9 40.9 1.0 OH A:TYR97 3.0 13.5 1.0 HB2 A:CYS136 3.2 11.5 1.0 CA A:CYS136 3.3 10.5 1.0 HE1 A:TYR97 3.4 11.7 1.0 N A:CYS136 3.6 10.4 1.0 CB A:CYS136 3.7 11.0 1.0 HG22 A:VAL87 3.8 14.2 1.0 HD22 A:ASN140 3.8 13.4 1.0 HD21 A:ASN140 3.9 13.4 1.0 HB3 A:ASN135 3.9 12.9 1.0 H A:CYS136 3.9 10.5 1.0 C A:ASN135 4.0 10.5 1.0 CZ A:TYR97 4.0 11.2 1.0 CE1 A:TYR97 4.0 12.2 1.0 O A:ASN135 4.0 11.7 1.0 C1 A:3Z7204 4.1 36.4 1.0 HB2 A:ASN135 4.1 12.9 1.0 C4 A:3Z7204 4.1 41.1 1.0 HD13 A:ILE146 4.1 18.8 1.0 ND2 A:ASN140 4.2 13.5 1.0 HB3 A:TYR139 4.2 12.2 1.0 O A:HOH338 4.3 22.3 1.0 SG A:CYS136 4.3 14.1 1.0 O A:HOH306 4.3 32.1 1.0 CB A:ASN135 4.4 12.6 1.0 HE1 A:PHE83 4.5 13.3 1.0 HD12 A:ILE146 4.5 18.7 1.0 O A:HOH324 4.5 17.1 1.0 HB3 A:CYS136 4.6 11.5 1.0 CG2 A:VAL87 4.6 14.4 1.0 C A:CYS136 4.6 10.2 1.0 HG23 A:VAL87 4.6 14.2 1.0 C3 A:3Z7204 4.6 43.5 1.0 HG21 A:VAL87 4.8 14.2 1.0 CD1 A:ILE146 4.8 19.9 1.0 O A:CYS136 4.8 11.3 1.0 H12 A:3Z7204 4.9 41.4 1.0 CA A:ASN135 4.9 11.6 1.0 HB2 A:TYR139 4.9 12.2 1.0 HG A:CYS136 4.9 14.1 0.0 HG13 A:ILE101 4.9 11.3 1.0 O A:MET132 5.0 10.3 1.0

G.Davison, M.P.Martin, S.Turberville, S.Dormen, R.Heath, A.B.Heptinstall, M.Lawson, D.C.Miller, Y.M.Ng, J.N.Sanderson, I.Hope, D.J.Wood, C.Cano, J.A.Endicott, I.R.Hardcastle, M.E.M.Noble, M.J.Waring. Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with Fraglites and Peplites─Halogenated Probes of Druglike and Peptide-Like Molecular Interactions. J.Med.Chem. V. 65 15416 2022.
ISSN: ISSN 0022-2623
PubMed: 36367089
DOI: 10.1021/ACS.JMEDCHEM.2C01357