PDB
3ZPR
Resolution
2.7 Å
Released
April 3, 2013
Receptor
β1
Class
A
Species
Meleagris gallopavo
Ligand
CHEMBL1559535
Function
Antagonist
Reference
10.1021/jm400140q

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL1559535 D121 3.32x32 TM3 polar (charge-assisted hydrogen bond)
CHEMBL1559535 V122 3.33x33 TM3 Van der Waals
CHEMBL1559535 V122 3.33x33 TM3 hydrophobic
CHEMBL1559535 F201 45.52x52 ECL2 aromatic (edge-to-face)
CHEMBL1559535 F201 45.52x52 ECL2 Van der Waals
CHEMBL1559535 Y207 5.38x39 TM5 Van der Waals
CHEMBL1559535 Y207 5.38x39 TM5 aromatic (edge-to-face)
CHEMBL1559535 A208 5.39x40 TM5 hydrophobic
CHEMBL1559535 A208 5.39x40 TM5 Van der Waals
CHEMBL1559535 S211 5.42x43 TM5 Van der Waals
CHEMBL1559535 S212 5.43x44 TM5 Van der Waals
CHEMBL1559535 W303 6.48x48 TM6 hydrophobic
CHEMBL1559535 F306 6.51x51 TM6 Van der Waals
CHEMBL1559535 F306 6.51x51 TM6 aromatic (edge-to-face)
CHEMBL1559535 F307 6.52x52 TM6 aromatic (edge-to-face)
CHEMBL1559535 F307 6.52x52 TM6 Van der Waals
CHEMBL1559535 N310 6.55x55 TM6 Van der Waals
CHEMBL1559535 N329 7.39x38 TM7 polar (hydrogen bond)
CHEMBL1559535 N329 7.39x38 TM7 polar (hydrogen bond)
CHEMBL1559535 Y333 7.43x42 TM7 polar (hydrogen bond)
CHEMBL1559535 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
3x32 3.32x32 D121
3x33 3.33x33 V122
ECL2
45x52 45.52x52 F201
TM5
5x39 5.38x39 Y207
5x40 5.39x40 A208
5x43 5.42x43 S211
5x44 5.43x44 S212
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