PDB
9FUP
Resolution
2.5 Å
Released
Jan. 22, 2025
Receptor
A2A
Class
A
Species
Homo sapiens
Ligand
istradefylline
Function
Antagonist
Reference
10.1038/S42004-024-01404-Y

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Ligand Amino Acid Generic Number Segment Interaction Type
istradefylline V84 3.32x32 TM3 polar (hydrogen bond)
istradefylline L85 3.33x33 TM3 hydrophobic
istradefylline L85 3.33x33 TM3 Van der Waals
istradefylline L167 45.51x51 ECL2 Van der Waals
istradefylline F168 45.52x52 ECL2 polar (hydrogen bond)
istradefylline F168 45.52x52 ECL2 aromatic (face-to-face)
istradefylline E169 ECL2 polar (charge-assisted hydrogen bond)
istradefylline M177 5.38x40 TM5 polar (hydrogen bond)
istradefylline W246 6.48x48 TM6 Van der Waals
istradefylline L249 6.51x51 TM6 polar (hydrogen bond)
istradefylline N253 6.55x55 TM6 polar (hydrogen bond)
istradefylline N253 6.55x55 TM6 polar (hydrogen bond)
istradefylline H264 ECL3 Van der Waals
istradefylline L267 7.32x31 TM7 polar (hydrogen bond)
istradefylline M270 7.35x34 TM7 hydrophobic
istradefylline M270 7.35x34 TM7 Van der Waals
istradefylline Y271 7.36x35 TM7 polar (hydrogen bond)
istradefylline I274 7.39x38 TM7 polar (hydrogen bond)

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Snake plot — Download: PNG | SVG
ICL1 S N L Q ICL1ECL1 F C A ECL1ICL2 P L R Y N G L V ICL2ECL2 W N N C G Q P K E G K N H S Q G C G E G Q V A C L F E D V V ECL2ICL3 Q P L P G ICL3ECL3 P D C S H A ECL3C-term K A A G T S A R V L A A H G S D G E Q V S L R L N G H P P G V W A N G S A P H P E R R P N G Y A L G L V S G G S A Q E S Q G N T G L P D V E L L S H E L K G V C P E P P G L D D P L A Q D G A G V S C-term M P I M G S S V Y I T V E L A I A V L A I L G N V L V C W A V W L N N V T N Y F V V S L A A A D I A V G V L A I P F A I T I S T G A C H G C L F I A C F V L V L T Q S S I F S L L A I A I D R Y I A I R I T G T R A K G I I A I C W V L S F A I G L T P M L G P M N Y M V Y F N F F A C V L V P L L L M L G V Y L R I F L A A R R Q L K Q M E S E R A R S T L Q K E V H A A K S L A I I V G L F A L C W L P L H I I N C F T F F C P L W L M Y L A I V L S H T N S V V N P F I Y A Y R I R E F R K H V L P F F R Q T I I R S R Q Q E
Helix box plot — Download: PNG | SVG V N G L I A L V A I A L E V T I Y V S S 1 V S L A A A D I A V G L V A I P F A I T I 2 A L L S F I S S Q T L V L V F C A I F L 3 A K G I I A I C W V L S F A I G L T P M 4 Y V G L M L L L P V L V C A F F N F Y V M Y 5 A I I V G L F A L C W L P L H I I N C F 6 F P N V V S N T H S L V I A L Y M L W 7

GPCRdb(A)
GPCRdb(A)
A2A receptor
TM3
3x32 3.32x32 V84
3x33 3.33x33 L85
ECL2
45x51 45.51x51 L167
45x52 45.52x52 F168
TM5
5x40 5.38x40 M177
TM6
6x48 6.48x48 W246
6x51 6.51x51 L249
6x55 6.55x55 N253
TM7
7x31 7.32x31 L267
7x34 7.35x34 M270
7x35 7.36x35 Y271
7x38 7.39x38 I274