PDB
5F8U
Resolution
3.4 Å
Released
Dec. 23, 2015
Receptor
β1
Class
A
Species
Meleagris gallopavo
Ligand
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile
Function
Antagonist
Reference
10.1038/NSMB.3130

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Ligand Amino Acid Generic Number Segment Interaction Type
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile W117 3.28x28 TM3 hydrophobic
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile D121 3.32x32 TM3 polar (charge-assisted hydrogen bond)
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile V122 3.33x33 TM3 hydrophobic
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile V122 3.33x33 TM3 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile V125 3.36x36 TM3 hydrophobic
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile F201 45.52x52 ECL2 hydrophobic
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile F201 45.52x52 ECL2 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile T203 ECL2 polar (hydrogen bond)
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile A208 5.39x40 TM5 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile S211 5.42x43 TM5 polar (hydrogen bond)
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile S212 5.43x44 TM5 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile S215 5.46x461 TM5 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile W303 6.48x48 TM6 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile W303 6.48x48 TM6 hydrophobic
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile F306 6.51x51 TM6 hydrophobic
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile F306 6.51x51 TM6 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile F307 6.52x52 TM6 aromatic (edge-to-face)
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile F307 6.52x52 TM6 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile N310 6.55x55 TM6 Van der Waals
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile N329 7.39x38 TM7 polar (hydrogen bond)
4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile Y333 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
β1-adrenoceptor
TM3
3x28 3.28x28 W117
3x32 3.32x32 D121
3x33 3.33x33 V122
3x36 3.36x36 V125
ECL2
45x52 45.52x52 F201
TM5
5x40 5.39x40 A208
5x43 5.42x43 S211
5x44 5.43x44 S212
5x461 5.46x461 S215
TM6
6x48 6.48x48 W303
6x51 6.51x51 F306
6x52 6.52x52 F307
6x55 6.55x55 N310
TM7
7x38 7.39x38 N329
7x42 7.43x42 Y333