PDB
7BVQ
Resolution
2.5 Å
Released
Dec. 2, 2020
Receptor
β1
Class
A
Species
Homo sapiens
Ligand
(S)-carazolol
Function
Inverse agonist
Reference
10.1038/S41422-020-00424-2

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Ligand Amino Acid Generic Number Segment Interaction Type
(S)-carazolol W1134 3.28x28 TM3 hydrophobic
(S)-carazolol D1138 3.32x32 TM3 polar (charge-assisted hydrogen bond)
(S)-carazolol V1139 3.33x33 TM3 Van der Waals
(S)-carazolol V1139 3.33x33 TM3 hydrophobic
(S)-carazolol V1142 3.36x36 TM3 Van der Waals
(S)-carazolol V1142 3.36x36 TM3 hydrophobic
(S)-carazolol T1143 3.37x37 TM3 Van der Waals
(S)-carazolol F1218 45.52x52 ECL2 Van der Waals
(S)-carazolol F1218 45.52x52 ECL2 aromatic (edge-to-face)
(S)-carazolol Y1224 5.38x39 TM5 Van der Waals
(S)-carazolol Y1224 5.38x39 TM5 hydrophobic
(S)-carazolol S1228 5.42x43 TM5 Van der Waals
(S)-carazolol S1228 5.42x43 TM5 polar (hydrogen bond)
(S)-carazolol S1229 5.43x44 TM5 Van der Waals
(S)-carazolol S1232 5.46x461 TM5 Van der Waals
(S)-carazolol W1337 6.48x48 TM6 Van der Waals
(S)-carazolol F1340 6.51x51 TM6 Van der Waals
(S)-carazolol F1340 6.51x51 TM6 hydrophobic
(S)-carazolol F1341 6.52x52 TM6 aromatic (edge-to-face)
(S)-carazolol F1341 6.52x52 TM6 Van der Waals
(S)-carazolol N1344 6.55x55 TM6 Van der Waals
(S)-carazolol N1363 7.39x38 TM7 polar (hydrogen bond)
(S)-carazolol N1363 7.39x38 TM7 Van der Waals
(S)-carazolol Y1367 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
β1-adrenoceptor
TM3
3x28 3.28x28 W134
3x32 3.32x32 D138
3x33 3.33x33 V139
3x36 3.36x36 V142
3x37 3.37x37 T143
ECL2
45x52 45.52x52 F218
TM5
5x39 5.38x39 Y224
5x43 5.42x43 S228
5x44 5.43x44 S229
5x461 5.46x461 S232
TM6
6x48 6.48x48 W337
6x51 6.51x51 F340
6x52 6.52x52 F341
6x55 6.55x55 N344
TM7
7x38 7.39x38 N363
7x42 7.43x42 Y367