PDB
5DSG
Resolution
2.6 Å
Released
March 16, 2016
Receptor
M4
Class
A
Species
Homo sapiens
Ligands
Function
TIOTROPIUM
Inverse agonist
Hexaethylene glycol
NAM
Reference
10.1038/NATURE17188
TIOTROPIUM Hexaethylene glycol

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Ligand Amino Acid Generic Number Segment Interaction Type
Hexaethylene glycol Y89 2.61x60 TM2 Van der Waals
Hexaethylene glycol W108 3.28x28 TM3 Van der Waals
Hexaethylene glycol L109 3.29x29 TM3 Van der Waals
TIOTROPIUM D112 3.32x32 TM3 polar (charge-charge)
TIOTROPIUM Y113 3.33x33 TM3 hydrophobic
Hexaethylene glycol Y113 3.33x33 TM3 Van der Waals
TIOTROPIUM Y113 3.33x33 TM3 aromatic (pi-cation)
TIOTROPIUM Y113 3.33x33 TM3 aromatic (edge-to-face)
TIOTROPIUM S116 3.36x36 TM3 Van der Waals
TIOTROPIUM N117 3.37x37 TM3 hydrophobic
TIOTROPIUM V120 3.40x40 TM3 Van der Waals
TIOTROPIUM W164 4.57x57 TM4 hydrophobic
Hexaethylene glycol C185 45.50x50 ECL2 Van der Waals
Hexaethylene glycol F186 45.51x51 ECL2 Van der Waals
Hexaethylene glycol I187 45.52x52 ECL2 Van der Waals
TIOTROPIUM L190 ECL2 hydrophobic
Hexaethylene glycol L190 ECL2 polar (hydrogen bond with backbone)
TIOTROPIUM T196 5.39x40 TM5 hydrophobic
TIOTROPIUM T199 5.42x43 TM5 hydrophobic
TIOTROPIUM A200 5.43x44 TM5 Van der Waals
TIOTROPIUM A203 5.46x461 TM5 hydrophobic
TIOTROPIUM F204 5.47x47 TM5 Van der Waals
TIOTROPIUM W413 6.48x48 TM6 hydrophobic
TIOTROPIUM W413 6.48x48 TM6 aromatic (edge-to-face)
TIOTROPIUM W413 6.48x48 TM6 aromatic (pi-cation)
TIOTROPIUM Y416 6.51x51 TM6 aromatic (pi-cation)
TIOTROPIUM Y416 6.51x51 TM6 hydrophobic
TIOTROPIUM N417 6.52x52 TM6 polar (hydrogen bond)
TIOTROPIUM N417 6.52x52 TM6 polar (hydrogen bond)
TIOTROPIUM V420 6.55x55 TM6 Van der Waals
Hexaethylene glycol W435 7.35x34 TM7 Van der Waals
Hexaethylene glycol S436 7.36x35 TM7 Van der Waals
Hexaethylene glycol Y439 7.39x38 TM7 Van der Waals
TIOTROPIUM Y439 7.39x38 TM7 aromatic (pi-cation)
TIOTROPIUM Y439 7.39x38 TM7 hydrophobic
TIOTROPIUM C442 7.42x41 TM7 hydrophobic
TIOTROPIUM Y443 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
M4 receptor
TM2
2x60 2.61x60 Y89
TM3
3x28 3.28x28 W108
3x29 3.29x29 L109
3x32 3.32x32 D112
3x33 3.33x33 Y113
3x36 3.36x36 S116
3x37 3.37x37 N117
3x40 3.40x40 V120
TM4
4x57 4.57x57 W164
ECL2
45x50 45.50x50 C185
45x51 45.51x51 F186
45x52 45.52x52 I187
TM5
5x40 5.39x40 T196
5x43 5.42x43 T199
5x44 5.43x44 A200
5x461 5.46x461 A203
5x47 5.47x47 F204
TM6
6x48 6.48x48 W413
6x51 6.51x51 Y416
6x52 6.52x52 N417
6x55 6.55x55 V420
TM7
7x34 7.35x34 W435
7x35 7.36x35 S436
7x38 7.39x38 Y439
7x41 7.42x41 C442
7x42 7.43x42 Y443