PDB
3VG9
Resolution
2.7 Å
Released
Feb. 1, 2012
Receptor
A2A
Class
A
Species
Homo sapiens
Ligands
Fab2838 (chain B)
Fab2838 (chain C)
ZM-241385
Function
Inverse agonist
Inverse agonist
Antagonist
Reference
10.1038/NATURE10750
Fab2838 (chain B) Fab2838 (chain C) ZM-241385

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Ligand Amino Acid Generic Number Segment Interaction Type
Fab2838 (chain B) S35 12.48x48 ICL1 polar (hydrogen bond)
Fab2838 (chain C) N36 12.49x49 ICL1 Van der Waals
Fab2838 (chain B) N36 12.49x49 ICL1 polar (hydrogen bond)
Fab2838 (chain B) N36 12.49x49 ICL1 Van der Waals
Fab2838 (chain C) N36 12.49x49 ICL1 polar (hydrogen bond with backbone)
Fab2838 (chain C) N39 2.37x37 TM2 polar (hydrogen bond)
Fab2838 (chain C) N39 2.37x37 TM2 Van der Waals
Fab2838 (chain C) T41 2.39x39 TM2 Van der Waals
Fab2838 (chain C) N42 2.40x40 TM2 polar (hydrogen bond)
Fab2838 (chain C) N42 2.40x40 TM2 polar (hydrogen bond)
ZM-241385 L85 3.33x33 TM3 hydrophobic
Fab2838 (chain C) R102 3.50x50 TM3 polar (charge-assisted hydrogen bond)
Fab2838 (chain C) L110 34.51x51 ICL2 hydrophobic
Fab2838 (chain C) L110 34.51x51 ICL2 Van der Waals
Fab2838 (chain C) N113 34.54x54 ICL2 polar (hydrogen bond)
Fab2838 (chain C) N113 34.54x54 ICL2 Van der Waals
ZM-241385 F168 45.52x52 ECL2 hydrophobic
Fab2838 (chain B) L216 ICL3 Van der Waals
Fab2838 (chain C) P217 ICL3 Van der Waals
Fab2838 (chain B) A221 6.23x23 TM6 hydrophobic
Fab2838 (chain B) A221 6.23x23 TM6 Van der Waals
Fab2838 (chain B) R222 6.24x24 TM6 polar (hydrogen bond with backbone)
Fab2838 (chain B) R222 6.24x24 TM6 Van der Waals
Fab2838 (chain B) S223 6.25x25 TM6 polar (hydrogen bond)
Fab2838 (chain B) S223 6.25x25 TM6 polar (hydrogen bond)
Fab2838 (chain B) S223 6.25x25 TM6 polar (hydrogen bond with backbone)
Fab2838 (chain B) T224 6.26x26 TM6 Van der Waals
Fab2838 (chain C) T224 6.26x26 TM6 polar (hydrogen bond)
Fab2838 (chain B) K227 6.29x29 TM6 polar (charge-assisted hydrogen bond)
Fab2838 (chain C) K227 6.29x29 TM6 Van der Waals
Fab2838 (chain C) E228 6.30x30 TM6 polar (charge-assisted hydrogen bond)
Fab2838 (chain C) A231 6.33x33 TM6 Van der Waals
Fab2838 (chain C) A231 6.33x33 TM6 hydrophobic
ZM-241385 W246 6.48x48 TM6 hydrophobic
ZM-241385 L249 6.51x51 TM6 hydrophobic
ZM-241385 H250 6.52x52 TM6 aromatic (face-to-edge)
ZM-241385 N253 6.55x55 TM6 polar (hydrogen bond)
ZM-241385 N253 6.55x55 TM6 polar (hydrogen bond)
ZM-241385 H264 ECL3 Van der Waals
ZM-241385 M270 7.35x34 TM7 hydrophobic
ZM-241385 M270 7.35x34 TM7 Van der Waals
ZM-241385 Y271 7.36x35 TM7 Van der Waals
ZM-241385 Y271 7.36x35 TM7 hydrophobic
Fab2838 (chain C) I292 8.47x47 H8 Van der Waals
Fab2838 (chain B) R293 8.48x48 H8 polar (charge-assisted hydrogen bond)
Fab2838 (chain C) R293 8.48x48 H8 Van der Waals
Fab2838 (chain C) R293 8.48x48 H8 polar (hydrogen bond with backbone)
Fab2838 (chain C) E294 8.49x49 H8 polar (hydrogen bond with backbone)
Fab2838 (chain B) E294 8.49x49 H8 Van der Waals
Fab2838 (chain C) E294 8.49x49 H8 Van der Waals
Fab2838 (chain B) Q297 8.52x52 H8 polar (hydrogen bond)
Fab2838 (chain B) Q297 8.52x52 H8 Van der Waals
Fab2838 (chain B) T298 8.53x53 H8 Van der Waals
Fab2838 (chain B) K301 8.56x56 H8 Van der Waals

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Download PDB file

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
ICL1
12x48 12.48x48 S35
12x49 12.49x49 N36
TM2
2x37 2.37x37 N39
2x39 2.39x39 T41
2x40 2.40x40 N42
TM3
3x33 3.33x33 L85
3x50 3.50x50 R102
ICL2
34x51 34.51x51 L110
34x54 34.54x54 N113
ECL2
45x52 45.52x52 F168
TM6
6x23 6.23x23 A221
6x24 6.24x24 R222
6x25 6.25x25 S223
6x26 6.26x26 T224
6x29 6.29x29 K227
6x30 6.30x30 E228
6x33 6.33x33 A231
6x48 6.48x48 W246
6x51 6.51x51 L249
6x52 6.52x52 H250
6x55 6.55x55 N253
TM7
7x34 7.35x34 M270
7x35 7.36x35 Y271
H8
8x47 8.47x47 I292
8x48 8.48x48 R293
8x49 8.49x49 E294
8x52 8.52x52 Q297
8x53 8.53x53 T298
8x56 8.56x56 K301