PDB
6KUY
Resolution
3.2 Å
Released
Dec. 4, 2019
Receptor
α2A
Class
A
Species
Homo sapiens
Ligand
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole
Function
Agonist (partial)
Reference
—

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Ligand Amino Acid Generic Number Segment Interaction Type
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole D113 3.32x32 TM3 polar (charge-assisted hydrogen bond)
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole V114 3.33x33 TM3 hydrophobic
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole V114 3.33x33 TM3 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole C117 3.36x36 TM3 polar (hydrogen bond)
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole C117 3.36x36 TM3 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole S204 5.46x461 TM5 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole S204 5.46x461 TM5 polar (hydrogen bond)
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole W387 6.48x48 TM6 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole W387 6.48x48 TM6 aromatic (edge-to-face)
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole F390 6.51x51 TM6 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole F390 6.51x51 TM6 hydrophobic
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole F391 6.52x52 TM6 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole F391 6.52x52 TM6 aromatic (edge-to-face)
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole F412 7.39x38 TM7 aromatic (face-to-face)
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole F412 7.39x38 TM7 Van der Waals
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole Y416 7.43x42 TM7 hydrophobic
(2S)-4-fluoro-2-(1H-imidazol-5-yl)-1-(propan-2-yl)-2,3-dihydro-1H-indole Y416 7.43x42 TM7 Van der Waals

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ICL1 R A L K ICL1ECL1 Y W Y F ECL1ICL2 A I E Y N L K R ICL2ECL2 S I E K K G G G G G P Q P A E P R C E I N D ECL2ICL3 R G P D A V A A P P G G T E R R P N G L G P E R S A G P G G A E A E P L P T Q L N G A P G E P A P A G P R D T D A L D L E E S S S S D H A E R P P G P R R P E R G P R G K G K A R A S Q V K P G D S L P R R G P G A T G I G T P A A G P G E E R V G A A K A S R W ICL3ECL3 C S V ECL3N-term M F R Q E Q P L A E G S F A P M G S L Q P D A G N A S W N G T E A P G G G A R A T P Y S L N-termC-term G D R K R I V C-term Q V T L T L V C L A G L L M L L T V F G N V L V I I A V F T S A P Q N L F L V S L A S A D I L V A T L V I P F S L A N E V M G G K A W C E I Y L A L D V L F C T S S I V H L C A I S L D R Y W S I T Q T P R R I K A I I I T V W V I S A V I S F P P L I Q K W Y V I S S C I G S F F A P C L I M I L V Y V R I Y Q I A K R R T R V P P S R R G R Q N R E K R F T F V L A V V I G V F V V C W F P F F F T Y T L T A V G P R T L F K F F F W F G Y C N S S L N P V I Y T I F N H D F K K F R R A I L C R
Helix box plot — Download: PNG | SVG V N G F V T L L M L L G A L C V L T L T 1 V S L A S A D I L V A L T V I P F S L A N 2 A C L H V I S S T C F L V D L A L Y I E 3 I K A I I I T V W V I S A V I S F P P L 4 Y V L I M I L C P A F F S G I C S S I V Y 5 A V V I G V F V V C W F P F F F T Y T L 6 V P N L S S N C Y G F W F F F K F L T 7

GPCRdb(A)
GPCRdb(A)
α2A-adrenoceptor
TM3
3x32 3.32x32 D128
3x33 3.33x33 V129
3x36 3.36x36 C132
TM5
5x461 5.46x461 S219
TM6
6x48 6.48x48 W402
6x51 6.51x51 F405
6x52 6.52x52 F406
TM7
7x38 7.39x38 F427
7x42 7.43x42 Y431