Bromine in PDB 4xy8: Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand

The structure of Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand, PDB code: 4xy8 was solved by S.Picaud, F.Von Delft, A.M.Edwards, C.H.Arrowsmith, C.Bountra, P.Filippakopoulos, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.54 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.716, 43.604, 40.880, 90.00, 104.34, 90.00
R / Rfree (%)	14.8 / 18.6

The binding sites of Bromine atom in the Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand (pdb code 4xy8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand, PDB code: 4xy8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine 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 Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:15.6 occ:1.00 BR A:43U201 0.0 15.6 1.0 C4 A:43U201 1.9 8.5 1.0 C3 A:43U201 2.8 6.9 1.0 C5 A:43U201 2.8 9.5 1.0 OH A:TYR106 3.8 12.6 1.0 CE1 A:PHE44 3.9 10.4 1.0 C2 A:43U201 4.1 8.8 1.0 C6 A:43U201 4.1 5.5 1.0 CD1 A:PHE44 4.5 7.7 1.0 O A:HOH345 4.5 16.6 1.0 C1 A:43U201 4.6 4.7 1.0 CG2 A:ILE53 4.7 12.6 1.0 CZ A:TYR106 4.8 11.0 1.0 O A:HOH331 4.8 14.0 1.0 CE1 A:TYR106 4.9 8.3 1.0 CZ A:PHE44 5.0 15.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Bromodomain of BRD9 in Complex with A 2- Amine-9H-Purine Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:13.5 occ:1.00 N A:VAL105 3.4 8.4 1.0 CB A:THR104 3.8 7.0 1.0 CA A:THR104 3.9 7.4 1.0 CE2 A:TYR106 3.9 10.7 1.0 CG2 A:VAL105 3.9 12.0 1.0 CB A:VAL105 4.1 11.2 1.0 CG2 A:THR104 4.2 8.1 1.0 C A:THR104 4.2 7.4 1.0 CA A:VAL105 4.4 8.5 1.0 CD2 A:TYR106 4.4 9.3 1.0 CZ A:TYR106 4.7 11.0 1.0 O A:HOH348 4.8 30.3 1.0

S.Picaud, M.Strocchia, S.Terracciano, G.Lauro, J.Mendez, D.L.Daniels, R.Riccio, G.Bifulco, I.Bruno, P.Filippakopoulos. The 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25703523
DOI: 10.1021/JM501893K