Sodium in PDB 8cic: Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Clinical Candidate Etrumadenant

The structure of Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Clinical Candidate Etrumadenant, PDB code: 8cic was solved by R.K.Y.Cheng, S.Markovic-Mueller, M.Hennig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.77 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.36, 179.091, 140.573, 90, 90, 90
R / Rfree (%)	19 / 21.4

The binding sites of Sodium atom in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Clinical Candidate Etrumadenant (pdb code 8cic). 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 Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Clinical Candidate Etrumadenant, PDB code: 8cic:

Sodium binding site 1 out of 1 in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Clinical Candidate Etrumadenant


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 Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Clinical Candidate Etrumadenant within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1201 b:51.2 occ:1.00 O A:HOH1332 2.4 46.9 1.0 O A:HOH1365 2.4 49.3 1.0 OD1 A:ASP52 2.4 35.6 1.0 OG A:SER91 2.4 30.4 1.0 O A:HOH1334 2.6 35.0 1.0 CB A:SER91 3.4 28.8 1.0 CG A:ASP52 3.4 37.9 1.0 OD2 A:ASP52 3.8 38.0 1.0 ND2 A:ASN280 3.8 32.7 1.0 CD1 A:LEU48 4.1 28.4 1.0 OG A:SER281 4.3 31.9 1.0 CE2 A:PHE242 4.3 25.9 1.0 O A:HOH1347 4.5 25.8 1.0 O A:HOH1361 4.5 41.3 1.0 CD2 A:PHE242 4.5 25.2 1.0 CA A:SER91 4.7 27.1 1.0 CB A:ALA51 4.7 28.4 1.0 CB A:ASP52 4.7 29.1 1.0 O A:LEU87 4.8 30.8 1.0 N A:ASP52 4.8 27.1 1.0 O A:LEU48 4.8 26.9 1.0 CA A:ASP52 4.8 23.7 1.0

T.Claff, J.G.Schlege, J.H.Voss, V.J.Vaassen, R.H.Weisse, R.K.Y.Cheng, S.Markovic-Mueller, D.Bucher, N.Straeter, C.E.Mueller. Crystal Structure of Adenosine A2A Receptor in Complex with Clinical Candidate Etrumadenant Reveals Unprecedented Antagonist Interaction Commun Chem 2023.
ISSN: ESSN 2399-3669
DOI: 10.1038/S42004-023-00894-6