PDB
6HLP
Resolution
2.2 Å
Released
Jan. 16, 2019
Receptor
NK1
Class
A
Species
Homo sapiens
Ligand
Function
netupitant
Antagonist
Reference
10.1038/S41467-018-07939-8

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Ligand Amino Acid Generic Number Segment Interaction Type
netupitant N89 2.61x61 TM2 Van der Waals
netupitant H108 3.28x28 TM3 Van der Waals
netupitant N109 3.29x29 TM3 Van der Waals
netupitant P112 3.32x32 TM3 hydrophobic
netupitant I113 3.33x33 TM3 Van der Waals
netupitant I116 3.36x36 TM3 Van der Waals
netupitant Q165 4.60x61 TM4 polar (hydrogen bond)
netupitant Y196 5.38x39 TM5 Van der Waals
netupitant H197 5.39x40 TM5 aromatic (edge-to-face)
netupitant V200 5.42x43 TM5 hydrophobic
netupitant T201 5.43x44 TM5 Van der Waals
netupitant I204 5.46x461 TM5 Van der Waals
netupitant W261 6.48x48 TM6 hydrophobic
netupitant F264 6.51x51 TM6 hydrophobic
netupitant H265 6.52x52 TM6 Van der Waals
netupitant F268 6.55x55 TM6 hydrophobic
netupitant F268 6.55x55 TM6 aromatic (edge-to-face)
netupitant P271 6.58x58 TM6 Van der Waals
netupitant Y272 6.59x59 TM6 Van der Waals
netupitant M291 7.39x38 TM7 Van der Waals
netupitant M295 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
NK1 receptor
TM2
2x61 2.61x61 N89
TM3
3x28 3.28x28 H108
3x29 3.29x29 N109
3x32 3.32x32 P112
3x33 3.33x33 I113
3x36 3.36x36 V116
TM4
4x61 4.60x61 Q165
TM5
5x39 5.38x39 Y196
5x40 5.39x40 H197
5x43 5.42x43 V200
5x44 5.43x44 T201
5x461 5.46x461 I204
TM6
6x48 6.48x48 W261
6x51 6.51x51 F264
6x52 6.52x52 H265
6x55 6.55x55 F268
6x58 6.58x58 P271
6x59 6.59x59 Y272
TM7
7x38 7.39x38 M291
7x42 7.43x42 M295