PDB
8THK
Resolution
2.6 Å
Released
Aug. 16, 2023
Receptor
α1A
Class
A
Species
Homo sapiens
Ligand
CHEMBL133451
Function
Agonist
Reference
10.1038/S41467-023-40524-2

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL133451 D106 3.32x32 TM3 polar (charge-assisted hydrogen bond)
CHEMBL133451 V107 3.33x33 TM3 hydrophobic
CHEMBL133451 V107 3.33x33 TM3 Van der Waals
CHEMBL133451 C110 3.36x36 TM3 polar (hydrogen bond)
CHEMBL133451 I178 45.52x52 ECL2 Van der Waals
CHEMBL133451 Y184 5.38x39 TM5 Van der Waals
CHEMBL133451 V185 5.39x40 TM5 polar (hydrogen bond with backbone)
CHEMBL133451 V185 5.39x40 TM5 Van der Waals
CHEMBL133451 S188 5.42x43 TM5 polar (hydrogen bond)
CHEMBL133451 S188 5.42x43 TM5 polar (hydrogen bond)
CHEMBL133451 A189 5.43x44 TM5 Van der Waals
CHEMBL133451 A189 5.43x44 TM5 polar (hydrogen bond with backbone)
CHEMBL133451 S192 5.46x461 TM5 Van der Waals
CHEMBL133451 W285 6.48x48 TM6 Van der Waals
CHEMBL133451 W285 6.48x48 TM6 hydrophobic
CHEMBL133451 F288 6.51x51 TM6 hydrophobic
CHEMBL133451 F288 6.51x51 TM6 Van der Waals
CHEMBL133451 F289 6.52x52 TM6 Van der Waals
CHEMBL133451 F289 6.52x52 TM6 hydrophobic
CHEMBL133451 F312 7.39x38 TM7 hydrophobic
CHEMBL133451 F312 7.39x38 TM7 Van der Waals
CHEMBL133451 Y316 7.43x42 TM7 hydrophobic
CHEMBL133451 Y316 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
α1A-adrenoceptor
TM3
3x32 3.32x32 D106
3x33 3.33x33 V107
3x36 3.36x36 C110
ECL2
45x52 45.52x52 I178
TM5
5x39 5.38x39 Y184
5x40 5.39x40 V185
5x43 5.42x43 S188
5x44 5.43x44 A189
5x461 5.46x461 S192
TM6
6x48 6.48x48 W285
6x51 6.51x51 F288
6x52 6.52x52 F289
TM7
7x38 7.39x38 F312
7x42 7.43x42 Y316