PDB
4QKX
Resolution
3.3 Å
Released
July 23, 2014
Receptor
β2
Class
A
Species
Homo sapiens
Ligand
Compound 2 (covalent noradrenaline analog)
Function
Agonist
Reference
10.1073/PNAS.1410415111

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Ligand Amino Acid Generic Number Segment Interaction Type
Compound 2 (covalent noradrenaline analog) C1093 2.64x63 TM2 polar (hydrogen bond)
Compound 2 (covalent noradrenaline analog) C1093 2.64x63 TM2 polar (hydrogen bond)
Compound 2 (covalent noradrenaline analog) I1094 2.65x64 TM2 Van der Waals
Compound 2 (covalent noradrenaline analog) W1109 3.28x28 TM3 aromatic (edge-to-face)
Compound 2 (covalent noradrenaline analog) W1109 3.28x28 TM3 Van der Waals
Compound 2 (covalent noradrenaline analog) D1113 3.32x32 TM3 polar (charge-assisted hydrogen bond)
Compound 2 (covalent noradrenaline analog) V1114 3.33x33 TM3 Van der Waals
Compound 2 (covalent noradrenaline analog) V1114 3.33x33 TM3 hydrophobic
Compound 2 (covalent noradrenaline analog) V1117 3.36x36 TM3 Van der Waals
Compound 2 (covalent noradrenaline analog) V1117 3.36x36 TM3 hydrophobic
Compound 2 (covalent noradrenaline analog) C1191 45.50x50 ECL2 Van der Waals
Compound 2 (covalent noradrenaline analog) C1191 45.50x50 ECL2 hydrophobic
Compound 2 (covalent noradrenaline analog) D1192 45.51x51 ECL2 Van der Waals
Compound 2 (covalent noradrenaline analog) F1193 45.52x52 ECL2 Van der Waals
Compound 2 (covalent noradrenaline analog) F1193 45.52x52 ECL2 hydrophobic
Compound 2 (covalent noradrenaline analog) S1203 5.42x43 TM5 polar (hydrogen bond)
Compound 2 (covalent noradrenaline analog) S1203 5.42x43 TM5 Van der Waals
Compound 2 (covalent noradrenaline analog) S1207 5.46x461 TM5 polar (hydrogen bond)
Compound 2 (covalent noradrenaline analog) S1207 5.46x461 TM5 Van der Waals
Compound 2 (covalent noradrenaline analog) F1289 6.51x51 TM6 hydrophobic
Compound 2 (covalent noradrenaline analog) F1289 6.51x51 TM6 Van der Waals
Compound 2 (covalent noradrenaline analog) N1312 7.39x38 TM7 polar (hydrogen bond)
Compound 2 (covalent noradrenaline analog) N1312 7.39x38 TM7 polar (hydrogen bond)
Compound 2 (covalent noradrenaline analog) Y1316 7.43x42 TM7 polar (hydrogen bond)

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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
TM2
2x63 2.64x63 H93
2x64 2.65x64 I94
TM3
3x28 3.28x28 W109
3x32 3.32x32 D113
3x33 3.33x33 V114
3x36 3.36x36 V117
ECL2
45x50 45.50x50 C191
45x51 45.51x51 D192
45x52 45.52x52 F193
TM5
5x43 5.42x43 S203
5x461 5.46x461 S207
TM6
6x51 6.51x51 F289
TM7
7x38 7.39x38 N312
7x42 7.43x42 Y316