PDB
3ZPQ
Resolution
2.8 Å
Released
April 3, 2013
Receptor
β1
Class
A
Species
Meleagris gallopavo
Ligand
CHEMBL200234
Function
Antagonist
Reference
10.1021/jm400140q

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL200234 D121 3.32x32 TM3 polar (charge-assisted hydrogen bond)
CHEMBL200234 V122 3.33x33 TM3 Van der Waals
CHEMBL200234 V122 3.33x33 TM3 hydrophobic
CHEMBL200234 V125 3.36x36 TM3 hydrophobic
CHEMBL200234 F201 45.52x52 ECL2 Van der Waals
CHEMBL200234 F201 45.52x52 ECL2 aromatic (edge-to-face)
CHEMBL200234 S211 5.42x43 TM5 polar (hydrogen bond)
CHEMBL200234 S211 5.42x43 TM5 Van der Waals
CHEMBL200234 W303 6.48x48 TM6 hydrophobic
CHEMBL200234 W303 6.48x48 TM6 Van der Waals
CHEMBL200234 F306 6.51x51 TM6 Van der Waals
CHEMBL200234 F306 6.51x51 TM6 aromatic (edge-to-face)
CHEMBL200234 F307 6.52x52 TM6 aromatic (edge-to-face)
CHEMBL200234 F307 6.52x52 TM6 Van der Waals
CHEMBL200234 N310 6.55x55 TM6 Van der Waals
CHEMBL200234 N329 7.39x38 TM7 polar (hydrogen bond)
CHEMBL200234 N329 7.39x38 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
3x36 3.36x36 V125
ECL2
45x52 45.52x52 F201
TM5
5x43 5.42x43 S211
TM6
6x48 6.48x48 W303
6x51 6.51x51 F306
6x52 6.52x52 F307
6x55 6.55x55 N310
TM7
7x38 7.39x38 N329