PDB
5IUA
Resolution
2.2 Å
Released
June 29, 2016
Receptor
A2A
Class
A
Species
Homo sapiens
Ligand
CHEMBL187810
Function
Antagonist
Reference
10.1021/acs.jmedchem.6b00653

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL187810 L85 3.33x33 TM3 hydrophobic
CHEMBL187810 F168 45.52x52 ECL2 aromatic (face-to-face)
CHEMBL187810 E169 ECL2 polar (charge-assisted hydrogen bond)
CHEMBL187810 M177 5.38x40 TM5 Van der Waals
CHEMBL187810 M177 5.38x40 TM5 hydrophobic
CHEMBL187810 W246 6.48x48 TM6 Van der Waals
CHEMBL187810 W246 6.48x48 TM6 hydrophobic
CHEMBL187810 L249 6.51x51 TM6 hydrophobic
CHEMBL187810 L249 6.51x51 TM6 Van der Waals
CHEMBL187810 H250 6.52x52 TM6 Van der Waals
CHEMBL187810 H250 6.52x52 TM6 aromatic (face-to-edge)
CHEMBL187810 N253 6.55x55 TM6 polar (hydrogen bond)
CHEMBL187810 N253 6.55x55 TM6 polar (hydrogen bond)
CHEMBL187810 H264 ECL3 Van der Waals
CHEMBL187810 A265 ECL3 Van der Waals
CHEMBL187810 L267 7.32x31 TM7 hydrophobic
CHEMBL187810 L267 7.32x31 TM7 Van der Waals
CHEMBL187810 M270 7.35x34 TM7 hydrophobic
CHEMBL187810 M270 7.35x34 TM7 Van der Waals
CHEMBL187810 Y271 7.36x35 TM7 Van der Waals
CHEMBL187810 Y271 7.36x35 TM7 hydrophobic
CHEMBL187810 I274 7.39x38 TM7 Van der Waals

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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
3x33 3.33x33 L85
ECL2
45x52 45.52x52 F168
TM5
5x40 5.38x40 M177
TM6
6x48 6.48x48 W246
6x51 6.51x51 L249
6x52 6.52x52 H250
6x55 6.55x55 N253
TM7
7x31 7.32x31 L267
7x34 7.35x34 M270
7x35 7.36x35 Y271
7x38 7.39x38 I274