Structure information

A2A receptor

PROTEIN CLASS

Class A (Rhodopsin)

PDB CODE

5IU7

SPECIES

Homo sapiens

RESOLUTION

1.900

PREFERRED CHAIN

A

REFERENCE

10.1021/acs.jmedchem.6b00653

PUBLICATION DATE

June 29, 2016

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Ligand Interaction Browser

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Ligand Amino Acid Generic Number Segment Interaction Type
Ligand Amino Acid Generic Number Segment Interaction Type
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine L85 3.33x33 TM3 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine F168 45.52x52 ECL2 aromatic (face-to-face)
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine E169 ECL2 polar (charge-assisted hydrogen bond)
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine M177 5.38x40 TM5 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine M177 5.38x40 TM5 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine W246 6.48x48 TM6 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine W246 6.48x48 TM6 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine L249 6.51x51 TM6 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine L249 6.51x51 TM6 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine H250 6.52x52 TM6 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine H250 6.52x52 TM6 aromatic (face-to-edge)
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine N253 6.55x55 TM6 polar (hydrogen bond)
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine N253 6.55x55 TM6 polar (hydrogen bond)
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine H264 ECL3 aromatic (face-to-face)
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine H264 ECL3 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine A265 ECL3 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine L267 7.32x31 TM7 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine L267 7.32x31 TM7 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine M270 7.35x34 TM7 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine M270 7.35x34 TM7 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine Y271 7.36x35 TM7 hydrophobic
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine Y271 7.36x35 TM7 Van der Waals
2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine I274 7.39x38 TM7 Van der Waals

Ligands

2-(Furan-2-yl)-5-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-8-ium-5,7-diamine

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Residue Diagrams

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
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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
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Residue Table


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