Figure 3.

Binding modes of A_2AAR with different antagonists. (A) ZM-241385; the key amino acid residues: Asn253^6.55, Glu169^5.30, Phe168^5.29, Trp246^6.48, and Ile274^7.39 are identified (PDB ID: 3EML). (B) SYN-115; the key amino acid residues: Asn253^6.55, Thr256^6.58, Phe168^5.29, and Trp246^6.48 are identified (PDB ID: 5OLO). (C) AZD-4635; the key amino acid residues: Asn253^6.55, Glu169^5.30, Phe168^5.29, and Trp246^6.48 are identified (PDB ID: 6GT3). (D) V-2006; the key amino acid residues: Asn253^6.55, Glu169^5.30, Tyr9^1.35, Phe168^5.29, and Trp246^6.48 are identified (PDB ID: 5OLH). The A_2AAR back bone is colored gray, and the amino acid side chains that interact with the ligands are shown as sticks and colored by element (carbon, yellow; nitrogen, blue; oxygen, red; sulfur, yellow; the side chain of Asn253^6.55 is shown in a space filling presentation). The antagonists are shown as sticks and colored by element (carbon, green; nitrogen, blue; oxygen, red; sulfur, yellow). Polar contacts are presented as dashed lines, and water molecules are shown as red spheres.