PDB
6TQ4
Resolution
2.3 Å
Released
Jan. 1, 2020
Receptor
OX1
Class
A
Species
Homo sapiens
Ligand
CHEMBL4590386
Function
Antagonist
Reference
10.1021/acs.jmedchem.9b01787

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL4590386 C99 2.57x56 TM2 polar (hydrogen bond with backbone)
CHEMBL4590386 C99 2.57x56 TM2 Van der Waals
CHEMBL4590386 A102 2.60x59 TM2 Van der Waals
CHEMBL4590386 A102 2.60x59 TM2 hydrophobic
CHEMBL4590386 S103 2.61x60 TM2 polar (hydrogen bond with backbone)
CHEMBL4590386 S103 2.61x60 TM2 Van der Waals
CHEMBL4590386 W112 23.50x50 ECL1 hydrophobic
CHEMBL4590386 W112 23.50x50 ECL1 Van der Waals
CHEMBL4590386 I122 3.28x28 TM3 Van der Waals
CHEMBL4590386 I122 3.28x28 TM3 hydrophobic
CHEMBL4590386 P123 3.29x29 TM3 polar (hydrogen bond with backbone)
CHEMBL4590386 P123 3.29x29 TM3 Van der Waals
CHEMBL4590386 Q126 3.32x32 TM3 polar (hydrogen bond)
CHEMBL4590386 A127 3.33x33 TM3 Van der Waals
CHEMBL4590386 V130 3.36x36 TM3 hydrophobic
CHEMBL4590386 V130 3.36x36 TM3 Van der Waals
CHEMBL4590386 Q179 4.60x61 TM4 polar (hydrogen bond)
CHEMBL4590386 E204 45.52x52 ECL2 polar (charge-assisted hydrogen bond)
CHEMBL4590386 H216 5.39x40 TM5 polar (hydrogen bond)
CHEMBL4590386 F219 5.42x43 TM5 Van der Waals
CHEMBL4590386 F219 5.42x43 TM5 aromatic (edge-to-face)
CHEMBL4590386 Y311 6.48x48 TM6 hydrophobic
CHEMBL4590386 Y311 6.48x48 TM6 Van der Waals
CHEMBL4590386 I314 6.51x51 TM6 hydrophobic
CHEMBL4590386 I314 6.51x51 TM6 Van der Waals
CHEMBL4590386 S315 6.52x52 TM6 polar (hydrogen bond)
CHEMBL4590386 N318 6.55x55 TM6 polar (hydrogen bond)
CHEMBL4590386 N318 6.55x55 TM6 polar (hydrogen bond)
CHEMBL4590386 Y348 7.43x42 TM7 polar (hydrogen bond)

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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
2x56 2.57x56 C99
2x59 2.60x59 A102
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
6x48 6.48x48 Y311
6x51 6.51x51 I314
6x52 6.52x52 S315
6x55 6.55x55 N318
TM7
7x42 7.43x42 Y348