Bromine in PDB 8du3: Crystal Structure of A2AAR-STAR2-Bril in Complex with Compound 21A

The structure of Crystal Structure of A2AAR-STAR2-Bril in Complex with Compound 21A, PDB code: 8du3 was solved by A.Shiriaeva, B.Stauch, G.W.Han, V.Cherezov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.83 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.6, 179.8, 141, 90, 90, 90
R / Rfree (%)	18.9 / 23.2

The binding sites of Bromine atom in the Crystal Structure of A2AAR-STAR2-Bril in Complex with Compound 21A (pdb code 8du3). 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 A2AAR-STAR2-Bril in Complex with Compound 21A, PDB code: 8du3:

Bromine binding site 1 out of 1 in the Crystal Structure of A2AAR-STAR2-Bril in Complex with Compound 21A


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 A2AAR-STAR2-Bril in Complex with Compound 21A within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3001 b:69.5 occ:1.00 BR13 A:TKO3001 0.0 69.5 1.0 C12 A:TKO3001 2.0 44.0 1.0 C14 A:TKO3001 2.9 35.0 1.0 C11 A:TKO3001 2.9 32.0 1.0 O A:HOH3121 3.1 42.1 1.0 CB A:ALA63 3.8 33.1 1.0 CG1 A:VAL84 3.9 33.0 1.0 NE2 A:HIS278 4.0 35.4 1.0 C15 A:TKO3001 4.2 39.3 1.0 CE1 A:HIS278 4.2 34.3 1.0 C10 A:TKO3001 4.2 32.2 1.0 CG2 A:ILE274 4.4 32.1 1.0 CD1 A:ILE66 4.4 44.0 1.0 CB A:VAL84 4.5 33.9 1.0 CA A:ALA63 4.5 27.1 1.0 O A:HOH3129 4.6 31.9 1.0 O A:HOH3124 4.6 38.7 1.0 CG2 A:VAL84 4.7 33.9 1.0 C16 A:TKO3001 4.8 33.0 1.0

R.Bolteau, R.Duroux, A.Laversin, B.Vreulz, A.Shiriaeva, B.Stauch, G.W.Han, V.Cherezov, N.Renault, A.Barczyk, S.Ravez, M.Coevoet, P.Melnyk, M.Liberelle, S.Yous. High Ligand Efficiency Quinazoline Compounds As Novel A 2A Adenosine Receptor Antagonists. Eur.J.Med.Chem. V. 241 14620 2022.
ISSN: ISSN 0223-5234
PubMed: 35933788
DOI: 10.1016/J.EJMECH.2022.114620