PDB
7XW5
Resolution
3.0 Å
Released
Aug. 24, 2022
Receptor
TSH
Class
A
Species
Homo sapiens
Ligands
Thyrotropin (TSH) (chain Y)
Thyrotropin (TSH) (chain X)
ML-109
Function
Agonist
Agonist
Allosteric agonist
Reference
10.1038/S41586-022-05173-3
Thyrotropin (TSH) (chain Y) Thyrotropin (TSH) (chain X) ML-109

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Ligand Amino Acid Generic Number Segment Interaction Type
Thyrotropin (TSH) (chain Y) R38 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain Y) K42 N-term Van der Waals
Thyrotropin (TSH) (chain Y) I60 N-term hydrophobic
Thyrotropin (TSH) (chain Y) I60 N-term Van der Waals
Thyrotropin (TSH) (chain Y) S84 N-term Van der Waals
Thyrotropin (TSH) (chain X) I85 N-term hydrophobic
Thyrotropin (TSH) (chain X) V87 N-term hydrophobic
Thyrotropin (TSH) (chain X) H105 N-term polar (hydrogen bond)
Thyrotropin (TSH) (chain Y) R109 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain X) N110 N-term Van der Waals
Thyrotropin (TSH) (chain Y) N110 N-term Van der Waals
Thyrotropin (TSH) (chain Y) N110 N-term polar (hydrogen bond)
Thyrotropin (TSH) (chain X) R112 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain X) F130 N-term hydrophobic
Thyrotropin (TSH) (chain X) F130 N-term Van der Waals
Thyrotropin (TSH) (chain X) N135 N-term polar (hydrogen bond)
Thyrotropin (TSH) (chain X) N135 N-term polar (hydrogen bond)
Thyrotropin (TSH) (chain X) G137 N-term Van der Waals
Thyrotropin (TSH) (chain Y) I152 N-term polar (hydrogen bond with backbone)
Thyrotropin (TSH) (chain Y) I152 N-term Van der Waals
Thyrotropin (TSH) (chain X) F153 N-term Van der Waals
Thyrotropin (TSH) (chain Y) F153 N-term Van der Waals
Thyrotropin (TSH) (chain Y) F153 N-term hydrophobic
Thyrotropin (TSH) (chain X) E157 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain X) D160 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain X) P162 N-term hydrophobic
Thyrotropin (TSH) (chain X) P162 N-term Van der Waals
Thyrotropin (TSH) (chain X) Y163 N-term hydrophobic
Thyrotropin (TSH) (chain X) Y163 N-term Van der Waals
Thyrotropin (TSH) (chain Y) T179 N-term Van der Waals
Thyrotropin (TSH) (chain X) Y185 N-term Van der Waals
Thyrotropin (TSH) (chain Y) D203 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain Y) A204 N-term hydrophobic
Thyrotropin (TSH) (chain X) K209 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain Y) K209 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain Y) S229 N-term Van der Waals
Thyrotropin (TSH) (chain Y) L230 N-term Van der Waals
Thyrotropin (TSH) (chain Y) L230 N-term hydrophobic
Thyrotropin (TSH) (chain Y) E251 N-term polar (charge-assisted hydrogen bond)
Thyrotropin (TSH) (chain Y) D382 N-term Van der Waals
Thyrotropin (TSH) (chain Y) S383 N-term Van der Waals
Thyrotropin (TSH) (chain X) H384 N-term Van der Waals
Thyrotropin (TSH) (chain Y) D386 N-term Van der Waals
Thyrotropin (TSH) (chain Y) Y387 N-term hydrophobic
Thyrotropin (TSH) (chain X) Y387 N-term Van der Waals
Thyrotropin (TSH) (chain X) Y387 N-term hydrophobic
Thyrotropin (TSH) (chain Y) Y387 N-term Van der Waals
Thyrotropin (TSH) (chain X) T388 N-term Van der Waals
ML-109 F405 N-term hydrophobic
ML-109 L570 45.51x51 ECL2 hydrophobic
ML-109 P571 45.52x52 ECL2 Van der Waals
ML-109 P571 45.52x52 ECL2 polar (hydrogen bond with backbone)
ML-109 M572 ECL2 Van der Waals
ML-109 M572 ECL2 hydrophobic
ML-109 I583 5.40x40 TM5 hydrophobic
ML-109 I583 5.40x40 TM5 Van der Waals
ML-109 V586 5.43x43 TM5 Van der Waals
ML-109 L587 5.44x44 TM5 hydrophobic
ML-109 L587 5.44x44 TM5 Van der Waals
ML-109 I640 6.51x51 TM6 Van der Waals
ML-109 I640 6.51x51 TM6 hydrophobic
ML-109 Y643 6.54x54 TM6 Van der Waals
ML-109 Y643 6.54x54 TM6 hydrophobic
ML-109 A644 6.55x55 TM6 hydrophobic
ML-109 A644 6.55x55 TM6 Van der Waals
ML-109 A647 6.58x58 TM6 hydrophobic
ML-109 A647 6.58x58 TM6 Van der Waals
ML-109 I648 6.59x59 TM6 hydrophobic
ML-109 I648 6.59x59 TM6 Van der Waals
ML-109 P652 ECL3 Van der Waals
ML-109 I654 ECL3 Van der Waals
ML-109 I654 ECL3 hydrophobic
ML-109 V656 7.31x30 TM7 Van der Waals
ML-109 S659 7.34x33 TM7 Van der Waals
ML-109 L662 7.37x36 TM7 hydrophobic
ML-109 L662 7.37x36 TM7 Van der Waals
ML-109 L663 7.38x37 TM7 hydrophobic
ML-109 L663 7.38x37 TM7 Van der Waals

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NGL is a WebGL based 3D viewer powered by MMTF.

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NGL is a WebGL based 3D viewer powered by MMTF.

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

GPCRdb(A)
GPCRdb(A)
TSH receptor
ECL2
45x51 45.51x51 L570
45x52 45.52x52 P571
TM5
5x40 5.40x40 I583
5x43 5.43x43 V586
5x44 5.44x44 L587
TM6
6x51 6.51x51 I640
6x54 6.54x54 Y643
6x55 6.55x55 A644
6x58 6.58x58 A647
6x59 6.59x59 I648
TM7
7x30 7.31x30 V656
7x33 7.34x33 S659
7x36 7.37x36 L662
7x37 7.38x37 L663