PDB
7W53
Resolution
3.2 Å
Released
April 20, 2022
Receptor
NMU1
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 F60 1.32x32 TM1 hydrophobic
CHEMBL3315349 Y67 1.39x39 TM1 polar (hydrogen bond)
CHEMBL3315349 E117 2.61x60 TM2 polar (charge-assisted hydrogen bond)
CHEMBL3315349 E117 2.61x60 TM2 polar (charge-charge)
CHEMBL3315349 E120 2.64x63 TM2 polar (charge-charge)
CHEMBL3315349 E120 2.64x63 TM2 polar (hydrogen bond with backbone)
CHEMBL3315349 E120 2.64x63 TM2 polar (charge-assisted hydrogen bond)
CHEMBL3315349 M121 2.65x64 TM2 Van der Waals
CHEMBL3315349 M121 2.65x64 TM2 polar (hydrogen bond with backbone)
CHEMBL3315349 T138 3.29x29 TM3 polar (hydrogen bond)
CHEMBL3315349 T138 3.29x29 TM3 polar (hydrogen bond)
CHEMBL3315349 F141 3.32x32 TM3 polar (hydrogen bond)
CHEMBL3315349 E142 3.33x33 TM3 polar (charge-assisted hydrogen bond)
CHEMBL3315349 N196 4.60x61 TM4 polar (hydrogen bond)
CHEMBL3315349 N196 4.60x61 TM4 polar (hydrogen bond)
CHEMBL3315349 H200 4.64x65 TM4 polar (hydrogen bond)
CHEMBL3315349 V218 ECL2 polar (charge-assisted hydrogen bond)
CHEMBL3315349 V218 ECL2 polar (hydrogen bond)
CHEMBL3315349 C219 45.50x50 ECL2 polar (hydrogen bond with backbone)
CHEMBL3315349 C219 45.50x50 ECL2 Van der Waals
CHEMBL3315349 M220 45.51x51 ECL2 Van der Waals
CHEMBL3315349 M220 45.51x51 ECL2 hydrophobic
CHEMBL3315349 N229 5.36x36 TM5 Van der Waals
CHEMBL3315349 Q233 5.40x40 TM5 polar (hydrogen bond)
CHEMBL3315349 Q233 5.40x40 TM5 polar (hydrogen bond)
CHEMBL3315349 F313 6.51x51 TM6 hydrophobic
CHEMBL3315349 F313 6.51x51 TM6 Van der Waals
CHEMBL3315349 D316 6.54x54 TM6 polar (charge-assisted hydrogen bond)
CHEMBL3315349 R317 6.55x55 TM6 polar (charge-assisted hydrogen bond)
CHEMBL3315349 W320 6.58x58 TM6 polar (hydrogen bond)
CHEMBL3315349 H331 7.28x27 TM7 polar (hydrogen bond)
CHEMBL3315349 H331 7.28x27 TM7 polar (hydrogen bond)
CHEMBL3315349 F334 7.31x30 TM7 polar (hydrogen bond)
CHEMBL3315349 Q335 7.32x31 TM7 polar (hydrogen bond)
CHEMBL3315349 Q335 7.32x31 TM7 polar (hydrogen bond)
CHEMBL3315349 H338 7.35x34 TM7 polar (hydrogen bond)
CHEMBL3315349 H338 7.35x34 TM7 polar (hydrogen bond)
CHEMBL3315349 H338 7.35x34 TM7 polar (hydrogen bond with backbone)
CHEMBL3315349 V339 7.36x35 TM7 Van der Waals
CHEMBL3315349 S341 7.38x37 TM7 Van der Waals
CHEMBL3315349 G342 7.39x38 TM7 polar (hydrogen bond)
CHEMBL3315349 G342 7.39x38 TM7 polar (hydrogen bond with backbone)
CHEMBL3315349 G342 7.39x38 TM7 polar (charge-assisted hydrogen bond)
CHEMBL3315349 Y346 7.43x42 TM7 polar (charge-assisted hydrogen bond)
CHEMBL3315349 Y346 7.43x42 TM7 polar (hydrogen bond)

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

GPCRdb(A)
GPCRdb(A)
NMU1 receptor
TM1
1x32 1.32x32 F60
1x39 1.39x39 Y67
TM2
2x60 2.61x60 E117
2x63 2.64x63 E120
2x64 2.65x64 M121
TM3
3x29 3.29x29 T138
3x32 3.32x32 F141
3x33 3.33x33 E142
TM4
4x61 4.60x61 N196
4x65 4.64x65 H200
ECL2
45x50 45.50x50 C219
45x51 45.51x51 M220
TM5
5x36 5.36x36 N229
5x40 5.40x40 Q233
TM6
6x51 6.51x51 F313
6x54 6.54x54 D316
6x55 6.55x55 R317
6x58 6.58x58 W320
TM7
7x27 7.28x27 H331
7x30 7.31x30 F334
7x31 7.32x31 Q335
7x34 7.35x34 H338
7x35 7.36x35 V339
7x37 7.38x37 S341
7x38 7.39x38 G342
7x42 7.43x42 Y346