PDB
6TQ9
Resolution
2.7 Å
Released
Jan. 1, 2020
Receptor
OX1
Class
A
Species
Homo sapiens
Ligand
SB-408124
Function
Antagonist
Reference
10.1021/acs.jmedchem.9b01787

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Ligand Amino Acid Generic Number Segment Interaction Type
SB-408124 C99 2.57x56 TM2 polar (hydrogen bond with backbone)
SB-408124 C99 2.57x56 TM2 Van der Waals
SB-408124 A102 2.60x59 TM2 Van der Waals
SB-408124 S103 2.61x60 TM2 polar (hydrogen bond)
SB-408124 S103 2.61x60 TM2 polar (hydrogen bond)
SB-408124 S103 2.61x60 TM2 polar (hydrogen bond with backbone)
SB-408124 W112 23.50x50 ECL1 Van der Waals
SB-408124 I122 3.28x28 TM3 hydrophobic
SB-408124 I122 3.28x28 TM3 Van der Waals
SB-408124 P123 3.29x29 TM3 hydrophobic
SB-408124 P123 3.29x29 TM3 Van der Waals
SB-408124 Q126 3.32x32 TM3 polar (hydrogen bond)
SB-408124 A127 3.33x33 TM3 Van der Waals
SB-408124 A127 3.33x33 TM3 hydrophobic
SB-408124 V130 3.36x36 TM3 Van der Waals
SB-408124 M176 4.57x57 TM4 Van der Waals
SB-408124 Q179 4.60x61 TM4 polar (hydrogen bond)
SB-408124 M183 4.64x65 TM4 Van der Waals
SB-408124 M183 4.64x65 TM4 hydrophobic
SB-408124 C202 45.50x50 ECL2 polar (hydrogen bond with backbone)
SB-408124 C202 45.50x50 ECL2 polar (hydrogen bond)
SB-408124 Y215 5.38x39 TM5 Van der Waals
SB-408124 H216 5.39x40 TM5 polar (hydrogen bond)
SB-408124 F219 5.42x43 TM5 hydrophobic
SB-408124 F219 5.42x43 TM5 Van der Waals
SB-408124 T223 5.46x461 TM5 polar (hydrogen bond)
SB-408124 Y348 7.43x42 TM7 polar (hydrogen bond)
SB-408124 Y348 7.43x42 TM7 Van der Waals

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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
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
4x57 4.57x57 M176
4x61 4.60x61 Q179
4x65 4.64x65 M183
ECL2
45x50 45.50x50 C202
TM5
5x39 5.38x39 Y215
5x40 5.39x40 H216
5x43 5.42x43 F219
5x461 5.46x461 T223
TM7
7x42 7.43x42 Y348