Sodium in PDB 8cu7: Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517

The structure of Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517, PDB code: 8cu7 was solved by A.Shiriaeva, D.-J.Park, G.Kim, Y.Lee, X.Hou, D.B.Jarhad, G.Kim, J.Yu, Y.E.Hyun, W.Kim, Z.-G.Gao, K.A.Jacobson, G.W.Han, R.C.Stevens, L.S.Jeong, S.Choi, V.Cherezov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.89 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.456, 179.58, 140.873, 90, 90, 90
R / Rfree (%)	17.7 / 21.1

The structure of Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Sodium atom in the Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 (pdb code 8cu7). 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 A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517, PDB code: 8cu7:

Sodium binding site 1 out of 1 in the Crystal Structure of A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517


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 A2AAR-STAR2-Bril in Complex with A Novel A2A Antagonist, Lj-4517 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1203 b:27.0 occ:1.00 O A:HOH1393 2.2 28.3 1.0 O A:HOH1318 2.3 31.0 1.0 OD1 A:ASP52 2.5 22.2 1.0 OG A:SER91 2.5 14.1 1.0 O A:HOH1387 2.6 29.0 1.0 O A:HOH1350 2.6 19.9 1.0 CB A:SER91 3.4 14.7 1.0 CG A:ASP52 3.5 21.5 1.0 OD1 A:ASN280 3.8 20.3 1.0 OD2 A:ASP52 3.8 24.7 1.0 O A:HOH1412 3.9 28.3 1.0 CD1 A:LEU48 4.2 20.7 1.0 CE2 A:PHE242 4.2 15.0 1.0 CD2 A:PHE242 4.4 15.2 1.0 OG A:SER281 4.5 17.3 1.0 O A:HOH1344 4.5 16.6 1.0 CA A:SER91 4.7 13.9 1.0 CB A:ASP52 4.8 15.9 1.0 O A:LEU48 4.8 15.8 1.0 O A:LEU87 4.8 13.5 1.0 CB A:ALA51 4.9 15.6 1.0 N A:ASP52 4.9 13.4 1.0 CG A:ASN280 4.9 15.6 1.0 CA A:ASP52 5.0 14.5 1.0

A.Shiriaeva, D.Park, G.Kim, Y.Lee, X.Hou, D.B.Jarhad, G.Kim, J.Yu, Y.E.Hyun, W.Kim, Z.G.Gao, K.A.Jacobson, G.W.Han, R.C.Stevens, L.S.Jeong, S.Choi, V.Cherezov. Gpcr Agonist-to-Antagonist Conversion: Enabling the Design of Nucleoside Functional Switches For the A 2A Adenosine Receptor. J.Med.Chem. V. 65 11648 2022.
ISSN: ISSN 0022-2623
PubMed: 35977382
DOI: 10.1021/ACS.JMEDCHEM.2C00462