PDB
6OBA
Resolution
3.1 Å
Released
March 25, 2020
Receptor
β2
Class
A
Species
Homo sapiens
Ligands
CHEMBL1160734
AS408
Function
Antagonist
NAM
Reference
10.1038/S41589-020-0549-2
CHEMBL1160734 AS408

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL1160734 W109 3.28x28 TM3 hydrophobic
CHEMBL1160734 D113 3.32x32 TM3 polar (charge-assisted hydrogen bond)
CHEMBL1160734 V114 3.33x33 TM3 hydrophobic
CHEMBL1160734 V114 3.33x33 TM3 Van der Waals
CHEMBL1160734 V117 3.36x36 TM3 hydrophobic
CHEMBL1160734 V117 3.36x36 TM3 Van der Waals
CHEMBL1160734 T118 3.37x37 TM3 Van der Waals
AS408 E122 3.41x41 TM3 polar (charge-assisted hydrogen bond)
AS408 C125 3.44x44 TM3 Van der Waals
AS408 V129 3.48x48 TM3 Van der Waals
AS408 V129 3.48x48 TM3 hydrophobic
CHEMBL1160734 F193 45.52x52 ECL2 hydrophobic
CHEMBL1160734 F193 45.52x52 ECL2 Van der Waals
CHEMBL1160734 A200 5.39x40 TM5 Van der Waals
CHEMBL1160734 S203 5.42x43 TM5 Van der Waals
CHEMBL1160734 S204 5.43x44 TM5 Van der Waals
AS408 V206 5.45x46 TM5 Van der Waals
AS408 V206 5.45x46 TM5 polar (hydrogen bond with backbone)
AS408 V210 5.49x49 TM5 hydrophobic
AS408 V210 5.49x49 TM5 Van der Waals
AS408 P211 5.50x50 TM5 Van der Waals
AS408 P211 5.50x50 TM5 hydrophobic
AS408 I214 5.53x53 TM5 hydrophobic
AS408 I214 5.53x53 TM5 Van der Waals
CHEMBL1160734 W286 6.48x48 TM6 Van der Waals
CHEMBL1160734 F289 6.51x51 TM6 Van der Waals
CHEMBL1160734 F289 6.51x51 TM6 hydrophobic
CHEMBL1160734 F290 6.52x52 TM6 Van der Waals
CHEMBL1160734 F290 6.52x52 TM6 aromatic (edge-to-face)
CHEMBL1160734 N293 6.55x55 TM6 Van der Waals
CHEMBL1160734 N312 7.39x38 TM7 polar (hydrogen bond)
CHEMBL1160734 N312 7.39x38 TM7 polar (hydrogen bond)
CHEMBL1160734 Y316 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
β2-adrenoceptor
TM3
3x28 3.28x28 W109
3x32 3.32x32 D113
3x33 3.33x33 V114
3x36 3.36x36 V117
3x37 3.37x37 T118
3x41 3.41x41 E122
3x44 3.44x44 C125
3x48 3.48x48 V129
ECL2
45x52 45.52x52 F193
TM5
5x40 5.39x40 A200
5x43 5.42x43 S203
5x44 5.43x44 S204
5x46 5.45x46 V206
5x49 5.49x49 V210
5x50 5.50x50 P211
5x53 5.53x53 I214
TM6
6x48 6.48x48 W286
6x51 6.51x51 F289
6x52 6.52x52 F290
6x55 6.55x55 N293
TM7
7x38 7.39x38 N312
7x42 7.43x42 Y316