PDB
5X7D
Resolution
2.7 Å
Released
Aug. 16, 2017
Receptor
β2
Class
A
Species
Homo sapiens
Ligands
CHEMBL4225747
(S)-carazolol
Function
NAM
Inverse agonist
Reference
10.1038/NATURE23652
CHEMBL4225747 (S)-carazolol

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL4225747 V54 1.53x53 TM1 hydrophobic
CHEMBL4225747 I58 1.57x57 TM1 hydrophobic
CHEMBL4225747 R63 12.49x49 ICL1 Van der Waals
CHEMBL4225747 R63 12.49x49 ICL1 polar (hydrogen bond with backbone)
CHEMBL4225747 L64 12.50x50 ICL1 Van der Waals
CHEMBL4225747 L64 12.50x50 ICL1 hydrophobic
CHEMBL4225747 N69 2.40x40 TM2 Van der Waals
CHEMBL4225747 N69 2.40x40 TM2 polar (hydrogen bond)
CHEMBL4225747 I72 2.43x43 TM2 hydrophobic
(S)-carazolol W109 3.28x28 TM3 hydrophobic
(S)-carazolol D113 3.32x32 TM3 polar (charge-assisted hydrogen bond)
(S)-carazolol V114 3.33x33 TM3 Van der Waals
(S)-carazolol V114 3.33x33 TM3 hydrophobic
(S)-carazolol V117 3.36x36 TM3 hydrophobic
(S)-carazolol V117 3.36x36 TM3 Van der Waals
(S)-carazolol F193 45.52x52 ECL2 aromatic (edge-to-face)
(S)-carazolol F193 45.52x52 ECL2 Van der Waals
(S)-carazolol Y199 5.38x39 TM5 Van der Waals
(S)-carazolol Y199 5.38x39 TM5 hydrophobic
(S)-carazolol A200 5.39x40 TM5 hydrophobic
(S)-carazolol S203 5.42x43 TM5 polar (hydrogen bond)
(S)-carazolol S204 5.43x44 TM5 Van der Waals
CHEMBL4225747 K267 ICL3 Van der Waals
CHEMBL4225747 K270 ICL3 Van der Waals
CHEMBL4225747 A271 6.33x33 TM6 hydrophobic
CHEMBL4225747 A271 6.33x33 TM6 Van der Waals
CHEMBL4225747 T274 6.36x36 TM6 polar (hydrogen bond)
CHEMBL4225747 T274 6.36x36 TM6 Van der Waals
CHEMBL4225747 L275 6.37x37 TM6 Van der Waals
CHEMBL4225747 L275 6.37x37 TM6 hydrophobic
(S)-carazolol W286 6.48x48 TM6 hydrophobic
(S)-carazolol W286 6.48x48 TM6 Van der Waals
(S)-carazolol F289 6.51x51 TM6 Van der Waals
(S)-carazolol F289 6.51x51 TM6 hydrophobic
(S)-carazolol F290 6.52x52 TM6 Van der Waals
(S)-carazolol F290 6.52x52 TM6 aromatic (edge-to-face)
(S)-carazolol N293 6.55x55 TM6 Van der Waals
(S)-carazolol Y308 7.35x34 TM7 Van der Waals
(S)-carazolol N312 7.39x38 TM7 polar (hydrogen bond)
(S)-carazolol N312 7.39x38 TM7 polar (hydrogen bond)
(S)-carazolol Y316 7.43x42 TM7 Van der Waals
CHEMBL4225747 Y326 7.53x53 TM7 Van der Waals
CHEMBL4225747 Y326 7.53x53 TM7 hydrophobic
CHEMBL4225747 R328 7.55x55 TM7 Van der Waals
CHEMBL4225747 S329 8.47x47 H8 polar (hydrogen bond)
CHEMBL4225747 S329 8.47x47 H8 Van der Waals
CHEMBL4225747 P330 8.48x48 H8 Van der Waals
CHEMBL4225747 D331 8.49x49 H8 polar (charge-assisted hydrogen bond)
CHEMBL4225747 F332 8.50x50 H8 Van der Waals
CHEMBL4225747 F332 8.50x50 H8 hydrophobic

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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
TM1
1x53 1.53x53 V54
1x57 1.57x57 I58
ICL1
12x49 12.49x49 R63
12x50 12.50x50 L64
TM2
2x40 2.40x40 N69
2x43 2.43x43 I72
TM3
3x28 3.28x28 W109
3x32 3.32x32 D113
3x33 3.33x33 V114
3x36 3.36x36 V117
ECL2
45x52 45.52x52 F193
TM5
5x39 5.38x39 Y199
5x40 5.39x40 A200
5x43 5.42x43 S203
5x44 5.43x44 S204
TM6
6x33 6.33x33 A271
6x36 6.36x36 T274
6x37 6.37x37 L275
6x48 6.48x48 W286
6x51 6.51x51 F289
6x52 6.52x52 F290
6x55 6.55x55 N293
TM7
7x34 7.35x34 Y308
7x38 7.39x38 N312
7x42 7.43x42 Y316
7x53 7.53x53 Y326
7x55 7.55x55 R328
H8
8x47 8.47x47 S329
8x48 8.48x48 P330
8x49 8.49x49 D331
8x50 8.50x50 F332