PDB
3RZE
Resolution
3.1 Å
Released
June 15, 2011
Receptor
H1
Class
A
Species
Homo sapiens
Ligands
doxepin
CIDOXEPIN
Function
Inverse agonist
Inverse agonist
Reference
10.1038/NATURE10236
doxepin CIDOXEPIN

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Ligand Amino Acid Generic Number Segment Interaction Type
doxepin D107 3.32x32 TM3 polar (charge-assisted hydrogen bond)
CIDOXEPIN D107 3.32x32 TM3 polar (charge-assisted hydrogen bond)
doxepin Y108 3.33x33 TM3 aromatic (edge-to-face)
CIDOXEPIN Y108 3.33x33 TM3 hydrophobic
CIDOXEPIN Y108 3.33x33 TM3 Van der Waals
doxepin Y108 3.33x33 TM3 Van der Waals
doxepin S111 3.36x36 TM3 Van der Waals
CIDOXEPIN S111 3.36x36 TM3 Van der Waals
CIDOXEPIN T112 3.37x37 TM3 Van der Waals
doxepin T112 3.37x37 TM3 polar (hydrogen bond)
doxepin T112 3.37x37 TM3 Van der Waals
doxepin I115 3.40x40 TM3 hydrophobic
CIDOXEPIN I115 3.40x40 TM3 hydrophobic
CIDOXEPIN I115 3.40x40 TM3 Van der Waals
doxepin I115 3.40x40 TM3 Van der Waals
doxepin W158 4.56x57 TM4 Van der Waals
CIDOXEPIN W158 4.56x57 TM4 hydrophobic
doxepin W158 4.56x57 TM4 aromatic (face-to-edge)
CIDOXEPIN W158 4.56x57 TM4 Van der Waals
doxepin T194 5.42x43 TM5 Van der Waals
CIDOXEPIN T194 5.42x43 TM5 Van der Waals
CIDOXEPIN A195 5.43x44 TM5 Van der Waals
doxepin N198 5.46x461 TM5 Van der Waals
CIDOXEPIN N198 5.46x461 TM5 Van der Waals
doxepin F424 6.44x44 TM6 hydrophobic
doxepin F424 6.44x44 TM6 Van der Waals
doxepin W428 6.48x48 TM6 Van der Waals
CIDOXEPIN W428 6.48x48 TM6 hydrophobic
CIDOXEPIN W428 6.48x48 TM6 Van der Waals
doxepin W428 6.48x48 TM6 aromatic (face-to-edge)
doxepin Y431 6.51x51 TM6 Van der Waals
doxepin Y431 6.51x51 TM6 hydrophobic
CIDOXEPIN Y431 6.51x51 TM6 Van der Waals
CIDOXEPIN Y431 6.51x51 TM6 hydrophobic
CIDOXEPIN F432 6.52x52 TM6 Van der Waals
doxepin F432 6.52x52 TM6 Van der Waals
doxepin F432 6.52x52 TM6 aromatic (edge-to-face)
CIDOXEPIN F432 6.52x52 TM6 hydrophobic
CIDOXEPIN F435 6.55x55 TM6 hydrophobic
CIDOXEPIN F435 6.55x55 TM6 Van der Waals
doxepin F435 6.55x55 TM6 aromatic (face-to-edge)
doxepin F435 6.55x55 TM6 Van der Waals
CIDOXEPIN I454 7.39x38 TM7 hydrophobic
doxepin I454 7.39x38 TM7 hydrophobic
doxepin I454 7.39x38 TM7 Van der Waals
doxepin Y458 7.43x42 TM7 Van der Waals
CIDOXEPIN Y458 7.43x42 TM7 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
H1 receptor
TM3
3x32 3.32x32 D107
3x33 3.33x33 Y108
3x36 3.36x36 S111
3x37 3.37x37 T112
3x40 3.40x40 I115
TM4
4x57 4.56x57 W158
TM5
5x43 5.42x43 T194
5x44 5.43x44 A195
5x461 5.46x461 N198
TM6
6x44 6.44x44 F424
6x48 6.48x48 W428
6x51 6.51x51 Y431
6x52 6.52x52 F432
6x55 6.55x55 F435
TM7
7x38 7.39x38 I454
7x42 7.43x42 Y458