PDB
6TOS
Resolution
2.1 Å
Released
Jan. 15, 2020
Receptor
OX1
Class
A
Species
Homo sapiens
Ligand
CHEMBL2413522
Function
Antagonist
Reference
10.1021/acs.jmedchem.9b01787

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL2413522 S103 2.61x60 TM2 polar (hydrogen bond with backbone)
CHEMBL2413522 S103 2.61x60 TM2 polar (hydrogen bond)
CHEMBL2413522 W112 23.50x50 ECL1 Van der Waals
CHEMBL2413522 I122 3.28x28 TM3 Van der Waals
CHEMBL2413522 P123 3.29x29 TM3 polar (hydrogen bond with backbone)
CHEMBL2413522 P123 3.29x29 TM3 Van der Waals
CHEMBL2413522 Q126 3.32x32 TM3 polar (hydrogen bond)
CHEMBL2413522 A127 3.33x33 TM3 Van der Waals
CHEMBL2413522 A127 3.33x33 TM3 polar (hydrogen bond with backbone)
CHEMBL2413522 V130 3.36x36 TM3 Van der Waals
CHEMBL2413522 Q179 4.60x61 TM4 polar (hydrogen bond)
CHEMBL2413522 E204 45.52x52 ECL2 polar (charge-assisted hydrogen bond)
CHEMBL2413522 H216 5.39x40 TM5 polar (hydrogen bond)
CHEMBL2413522 F219 5.42x43 TM5 hydrophobic
CHEMBL2413522 F219 5.42x43 TM5 Van der Waals
CHEMBL2413522 I314 6.51x51 TM6 hydrophobic
CHEMBL2413522 I314 6.51x51 TM6 Van der Waals
CHEMBL2413522 N318 6.55x55 TM6 polar (hydrogen bond)
CHEMBL2413522 N318 6.55x55 TM6 polar (hydrogen bond)
CHEMBL2413522 H344 7.39x38 TM7 aromatic (face-to-face)
CHEMBL2413522 H344 7.39x38 TM7 Van der Waals
CHEMBL2413522 V347 7.42x41 TM7 hydrophobic
CHEMBL2413522 V347 7.42x41 TM7 Van der Waals
CHEMBL2413522 Y348 7.43x42 TM7 polar (hydrogen bond)

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

GPCRdb(A)
GPCRdb(A)
OX1 receptor
TM2
2x60 2.61x60 S103
ECL1
23x50 23.50x50 W112
TM3
3x28 3.28x28 I122
3x29 3.29x29 P123
3x32 3.32x32 Q126
3x33 3.33x33 A127
3x36 3.36x36 V130
TM4
4x61 4.60x61 Q179
ECL2
45x52 45.52x52 E204
TM5
5x40 5.39x40 H216
5x43 5.42x43 F219
TM6
6x51 6.51x51 I314
6x55 6.55x55 N318
TM7
7x38 7.39x38 H344
7x41 7.42x41 V347
7x42 7.43x42 Y348