Sodium in PDB 5iua: Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12B at 2.2A Resolution

The structure of Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12B at 2.2A Resolution, PDB code: 5iua was solved by E.Segala, D.Guo, R.K.Y.Cheng, A.Bortolato, F.Deflorian, A.S.Dore, J.C.Errey, L.H.Heitman, A.P.Ijzerman, F.H.Marshall, R.M.Cooke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.82 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.560, 179.979, 139.924, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.3

The binding sites of Sodium atom in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12B at 2.2A Resolution (pdb code 5iua). 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 Compound 12B at 2.2A Resolution, PDB code: 5iua:

Sodium binding site 1 out of 1 in the Crystal Structure of Stabilized A2A Adenosine Receptor A2AR-STAR2-Bril in Complex with Compound 12B at 2.2A Resolution


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 Compound 12B at 2.2A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Na2400 b:31.8 occ:1.00 O A:HOH2577 2.4 34.2 1.0 OD1 A:ASP52 2.5 22.8 1.0 O A:HOH2593 2.5 30.3 1.0 O A:HOH2522 2.5 18.0 1.0 OG A:SER91 2.5 15.2 1.0 CB A:SER91 3.4 10.2 1.0 CG A:ASP52 3.5 21.7 1.0 ND2 A:ASN280 3.8 12.6 1.0 OD2 A:ASP52 3.9 20.4 1.0 CE1 A:PHE242 4.2 10.1 1.0 OG A:SER281 4.3 22.7 1.0 CD1 A:LEU48 4.3 18.7 1.0 O A:HOH2544 4.4 13.7 1.0 CD1 A:PHE242 4.5 9.4 1.0 O A:HOH2583 4.6 30.5 1.0 O A:LEU87 4.7 16.3 1.0 CB A:ASP52 4.8 13.1 1.0 CA A:SER91 4.8 10.3 1.0 N A:ASP52 4.8 11.8 1.0 CB A:ALA51 4.9 13.0 1.0 CA A:ASP52 4.9 13.6 1.0 O A:LEU48 5.0 14.2 1.0

E.Segala, D.Guo, R.K.Cheng, A.Bortolato, F.Deflorian, A.S.Dore, J.C.Errey, L.H.Heitman, A.P.Ijzerman, F.H.Marshall, R.M.Cooke. Controlling the Dissociation of Ligands From the Adenosine A2A Receptor Through Modulation of Salt Bridge Strength. J.Med.Chem. V. 59 6470 2016.
ISSN: ISSN 0022-2623
PubMed: 27312113
DOI: 10.1021/ACS.JMEDCHEM.6B00653