Reported structures of adenosine receptor subtypes

PDBEngineeringLigandResolution (Å)TechniqueRemarksReference
A2AAR Antagonist Structures
3PWHTSZM241385 (42)3.3X-ray(Dore et al., 2011)
3REYTSXAC (57)3.3X-ray(Dore et al., 2011)
3RFMTSCaffeine (3)3.6X-ray(Dore et al., 2011)
3UZATST4G (58)3.3X-rayT4G: 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine(Congreve et al., 2012)
3UZCTST4E (59)3.3X-rayT4E: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol(Congreve et al., 2012)
3EMLFP (T4L)ZM2413852.6X-ray(Jaakola et al., 2008)
4EIYFP (bRIL)ZM2413851.8X-ray(Liu et al., 2012)
5UIGFP (bRIL)8D1 (60)3.5X-ray8D1: 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide(Sun et al., 2017)
5K2AFP (bRIL)ZM2413852.5X-ray/SFX/XFEL, sulfur SAD phasingSFX: serial femtosecond crystallography; XFEL: X-ray free-electron laser; SAD: single-wavelength anomalous diffraction(Batyuk et al., 2016)
5K2BFP (bRIL)ZM2413852.5X-ray/SFX/XFEL, MR phasingMR: molecular replacement(Batyuk et al., 2016)
5K2CFP (bRIL)ZM2413851.9X-ray/SFX/XFEL, sulfur SAD phasing and phase extension(Batyuk et al., 2016)
5K2DFP (bRIL)ZM2413851.9X-ray/SFX/XFEL, MR phasing(Batyuk et al., 2016)
5VRAFP (bRIL)ZM2413852.4X-ray in situin situ: film sandwich plates at room temperature(Broecker et al., 2018)
5JTBFP (bRIL)ZM2413852.8X-ray/I-SADI-SAD: iodide-single-wavelength anomalous diffraction(Melnikov et al., 2017)
5UVIFP (bRIL)ZM2413853.2X-ray millisecmillisec: serial millisecond crystallography using synchrotron radiation(Martin-Garcia et al., 2017)
6AQFFP (bRIL)ZM2413852.5X-ray(Eddy et al., 2018b)
7RM5FP (bRIL)ZM2413852.8Microcrystal electron diffraction(Martynowycz et al., 2021)
5NM2TS-FP (bRIL)ZM2413852.0X-ray millisec (cryo)(Weinert et al., 2017)
5NLXTS-FP (bRIL)ZM2413852.1X-ray millisec (room temp)(Weinert et al., 2017)
5NM4TS-FP (bRIL)ZM2413851.7X-ray femtosec (room temp)Serial femtosecond crystallography using XFEL(Weinert et al., 2017)
5MZJTS-FP (bRIL)Theophylline (4)2.0X-ray(Cheng et al., 2017)
5MZPTS-FP (bRIL)Caffeine (3)2.1X-ray(Cheng et al., 2017)
5N2RTS-FP (bRIL)PSB-36 (18)2.8X-ray(Cheng et al., 2017)
5IU4TS-FP (bRIL)ZM2413851.7X-ray(Segala et al., 2016)
5IU7TS-FP (bRIL)12c (61, LUF6805)1.9X-ray12c: 2-(furan-2-yl)-N5-(2-(4-phenylpiperidin-1-yl)ethyl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine(Segala et al., 2016)
5IU8TS-FP (bRIL)12f (62, LUF6806)2.0X-ray12f: 2-(furan-2-yl)-N5-(2-(4-methylpiperazin-1-yl)ethyl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine(Segala et al., 2016)
5IUATS-FP (bRIL)12b (63, LUF6732)2.2X-ray12b: 2-(furan-2-yl)-N5-(3-(4-phenylpiperazin-1-yl)propyl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine(Segala et al., 2016)
5IUBTS-FP (bRIL)12x (64, LUF6632)2.1X-ray12x: N5-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-2-(furan2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine(Segala et al., 2016)
5OLGTS-FP (bRIL)ZM2413851.9X-ray, soakingsoaking of ligand to displace theophylline in the crystals(Rucktooa et al., 2018)
5OLHTS-FP (bRIL)Vipadenant (65)2.6X-ray, soaking for 24 hr(Rucktooa et al., 2018)
5OLOTS-FP (bRIL)Tozadenant (66)3.1X-ray, soaking for 24 hr(Rucktooa et al., 2018)
5OLVTS-FP (bRIL)LUAA47070 (analog) (67/68)2.0X-ray, soaking for 24 hr(Rucktooa et al., 2018)
5OLZTS-FP (bRIL)4e (69)1.9X-ray4e: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol(Rucktooa et al., 2018)
5OM1TS-FP (bRIL)4e2.1X-ray, soaking for 1 hr(Rucktooa et al., 2018)
5OM4TS-FP (bRIL)4e2.0X-ray, soaking for 24 hr(Rucktooa et al., 2018)
6LPJ/K/LFP (bRIL)ZM2413851.8–2.0Serial femtosecond crystallography using XFELEROCOC17 + 4 as crystallization matrix(Ihara et al., 2020)
6ZDRTS-FP (bRIL)Chromone 4d (70)1.9X-ray(Jespers et al., 2020)
6ZDVTS-FP (bRIL)Chromone 5d (71)2.1X-ray(Jespers et al., 2020)
6GT3TS-FP (bRIL)AZD4635 (22)2.0X-ray(Borodovsky et al., 2020)
6S0QTS-FP (bRIL)ZM2413852.7Native SADSAD: single-wavelength anomalous diffraction(Nass et al., 2020)
3VG9antibody-stabZM2413852.7X-ray(Hino et al., 2012)
3VGAantibody-stabZM2413853.1X-ray(Hino et al., 2012)
A2AAR Agonist Structures
2YDOTSAdenosine (1)3.0X-ray(Lebon et al., 2011)
2YDVTSNECA (6)2.6X-ray(Lebon et al., 2011)
4UG2TSCGS21680 (10)2.6X-ray(Lebon et al., 2015)
4UHRTSCGS216802.6X-ray(Lebon et al., 2015)
3QAKFP (T4L)UK432097 (11)2.7X-rayWT receptor(Xu et al., 2011)
5WF5FP (bRIL)UK4320972.6X-rayD52N mutant(White et al., 2018)
5WF6FP (bRIL)UK4320972.9X-rayS91A mutant(White et al., 2018)
5G53truncated and tagged WTNECA (6)3.4X-raywith engineered G protein (mini-Gs)(Carpenter et al., 2016)
6GDGFP (thioredoxin)NECA4.1cryo-EMwith engineered G protein (mini-Gs-β1γ2); also includes nanobody Nb35(Garcia-Nafria et al., 2018)
7AROTS-FP (bRIL)LUF5833 (56)3.1X-rayLUF5833 is a partial agonist(Amelia et al., 2021)
A1AR Antagonist Structures
5N2STSPSB-36 (18)3.3X-ray(Cheng et al., 2017)
5UENFP (bRIL)DU172 (72)3.2X-ray(Glukhova et al., 2017)
A1AR Agonist Structures
6D9Htagged WT receptorAdenosine (1)3.6cryo-EMwith engineered Gi2 protein(Draper-Joyce et al., 2018)
7LD3/4tagged WT receptorAdenosine (1) +/− MIPS521 (73)3.3–3.4cryo-EMwith engineered Gi2 protein(Draper-Joyce et al., 2021)
  • FP, fusion protein; PDB, Protein Data Bank four-digit entry number; TS, thermostabilization.

  • Chemical structures of ligands are depicted in Fig. 3, if not already in Figs. 1 and 2.