PDB
7W55
Resolution
2.8 Å
Released
April 20, 2022
Receptor
NMU2
Class
A
Species
Homo sapiens
Ligand
CHEMBL3315349
Function
Agonist
Reference
10.1038/S41467-022-29683-W

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL3315349 F44 1.31x31 TM1 hydrophobic
CHEMBL3315349 Y52 1.39x39 TM1 polar (charge-assisted hydrogen bond)
CHEMBL3315349 Y52 1.39x39 TM1 polar (hydrogen bond)
CHEMBL3315349 E102 2.61x60 TM2 polar (charge-charge)
CHEMBL3315349 E102 2.61x60 TM2 polar (charge-assisted hydrogen bond)
CHEMBL3315349 E105 2.64x63 TM2 polar (charge-charge)
CHEMBL3315349 E105 2.64x63 TM2 polar (charge-assisted hydrogen bond)
CHEMBL3315349 M106 2.65x64 TM2 Van der Waals
CHEMBL3315349 M106 2.65x64 TM2 hydrophobic
CHEMBL3315349 N109 ECL1 polar (hydrogen bond)
CHEMBL3315349 N109 ECL1 polar (hydrogen bond)
CHEMBL3315349 K122 3.28x28 TM3 Van der Waals
CHEMBL3315349 T123 3.29x29 TM3 polar (hydrogen bond)
CHEMBL3315349 F126 3.32x32 TM3 polar (hydrogen bond)
CHEMBL3315349 E127 3.33x33 TM3 polar (charge-assisted hydrogen bond)
CHEMBL3315349 N181 4.60x61 TM4 polar (hydrogen bond)
CHEMBL3315349 N181 4.60x61 TM4 polar (hydrogen bond)
CHEMBL3315349 N181 4.60x61 TM4 polar (hydrogen bond with backbone)
CHEMBL3315349 H185 4.64x65 TM4 polar (hydrogen bond)
CHEMBL3315349 T203 ECL2 polar (hydrogen bond)
CHEMBL3315349 C204 45.50x50 ECL2 polar (charge-assisted hydrogen bond)
CHEMBL3315349 C204 45.50x50 ECL2 polar (hydrogen bond with backbone)
CHEMBL3315349 T205 45.51x51 ECL2 polar (hydrogen bond)
CHEMBL3315349 Y213 5.35x35 TM5 polar (hydrogen bond)
CHEMBL3315349 Y213 5.35x35 TM5 polar (hydrogen bond)
CHEMBL3315349 I217 5.39x39 TM5 polar (hydrogen bond)
CHEMBL3315349 F284 6.51x51 TM6 polar (hydrogen bond)
CHEMBL3315349 D287 6.54x54 TM6 polar (charge-assisted hydrogen bond)
CHEMBL3315349 D287 6.54x54 TM6 polar (hydrogen bond with backbone)
CHEMBL3315349 R288 6.55x55 TM6 polar (charge-assisted hydrogen bond)
CHEMBL3315349 F291 6.58x58 TM6 polar (hydrogen bond)
CHEMBL3315349 W297 ECL3 polar (hydrogen bond)
CHEMBL3315349 W297 ECL3 polar (hydrogen bond with backbone)
CHEMBL3315349 S298 ECL3 polar (hydrogen bond with backbone)
CHEMBL3315349 S298 ECL3 Van der Waals
CHEMBL3315349 E299 7.25x24 TM7 polar (charge-assisted hydrogen bond)
CHEMBL3315349 E299 7.25x24 TM7 polar (hydrogen bond with backbone)
CHEMBL3315349 A302 7.28x27 TM7 polar (hydrogen bond with backbone)
CHEMBL3315349 A302 7.28x27 TM7 polar (hydrogen bond)
CHEMBL3315349 F305 7.31x30 TM7 polar (hydrogen bond)
CHEMBL3315349 N306 7.32x31 TM7 polar (hydrogen bond)
CHEMBL3315349 N306 7.32x31 TM7 polar (hydrogen bond)
CHEMBL3315349 H309 7.35x34 TM7 aromatic (face-to-face)
CHEMBL3315349 H309 7.35x34 TM7 polar (hydrogen bond)
CHEMBL3315349 H309 7.35x34 TM7 polar (hydrogen bond with backbone)
CHEMBL3315349 H309 7.35x34 TM7 polar (charge-assisted hydrogen bond)
CHEMBL3315349 V310 7.36x35 TM7 Van der Waals
CHEMBL3315349 S312 7.38x37 TM7 polar (hydrogen bond)
CHEMBL3315349 G313 7.39x38 TM7 polar (hydrogen bond with backbone)
CHEMBL3315349 G313 7.39x38 TM7 polar (hydrogen bond)
CHEMBL3315349 G313 7.39x38 TM7 polar (charge-assisted hydrogen bond)
CHEMBL3315349 F316 7.42x41 TM7 Van der Waals
CHEMBL3315349 Y317 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
NMU2 receptor
TM1
1x31 1.31x31 F44
1x39 1.39x39 Y52
TM2
2x60 2.61x60 E102
2x63 2.64x63 E105
2x64 2.65x64 M106
TM3
3x28 3.28x28 K122
3x29 3.29x29 T123
3x32 3.32x32 F126
3x33 3.33x33 E127
TM4
4x61 4.60x61 N181
4x65 4.64x65 H185
ECL2
45x50 45.50x50 C204
45x51 45.51x51 T205
TM5
5x35 5.35x35 Y213
5x39 5.39x39 I217
TM6
6x51 6.51x51 F284
6x54 6.54x54 D287
6x55 6.55x55 R288
6x58 6.58x58 F291
TM7
7x24 7.25x24 E299
7x27 7.28x27 A302
7x30 7.31x30 F305
7x31 7.32x31 N306
7x34 7.35x34 H309
7x35 7.36x35 V310
7x37 7.38x37 S312
7x38 7.39x38 G313
7x41 7.42x41 F316
7x42 7.43x42 Y317