PDB
7XW6
Resolution
2.8 Å
Released
Aug. 17, 2022
Receptor
TSH
Class
A
Species
Homo sapiens
Ligands
M22 antibody (chain Y)
M22 antibody (chain L)
ML-109
Function
Agonist
Agonist
Allosteric agonist
Reference
10.1038/S41586-022-05173-3
M22 antibody (chain Y) M22 antibody (chain L) ML-109

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Ligand Amino Acid Generic Number Segment Interaction Type
M22 antibody (chain Y) E34 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) E35 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) R38 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) K58 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) K58 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) S79 N-term polar (hydrogen bond)
M22 antibody (chain Y) R80 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) Y82 N-term polar (hydrogen bond)
M22 antibody (chain Y) Y82 N-term aromatic (face-to-face)
M22 antibody (chain L) I85 N-term polar (hydrogen bond)
M22 antibody (chain Y) T104 N-term polar (hydrogen bond)
M22 antibody (chain Y) H105 N-term polar (hydrogen bond)
M22 antibody (chain Y) H105 N-term polar (hydrogen bond)
M22 antibody (chain Y) E107 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) R109 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) R109 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) N110 N-term polar (hydrogen bond)
M22 antibody (chain L) N110 N-term polar (hydrogen bond)
M22 antibody (chain Y) K129 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) F130 N-term hydrophobic
M22 antibody (chain Y) F130 N-term Van der Waals
M22 antibody (chain Y) F134 N-term Van der Waals
M22 antibody (chain L) F134 N-term polar (hydrogen bond)
M22 antibody (chain Y) D151 N-term polar (charge-charge)
M22 antibody (chain Y) I152 N-term polar (hydrogen bond)
M22 antibody (chain Y) F153 N-term polar (hydrogen bond)
M22 antibody (chain Y) F153 N-term polar (hydrogen bond with backbone)
M22 antibody (chain Y) F153 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) I155 N-term polar (hydrogen bond)
M22 antibody (chain L) E157 N-term Van der Waals
M22 antibody (chain Y) E157 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) T159 N-term polar (hydrogen bond)
M22 antibody (chain Y) K183 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain Y) Y185 N-term polar (hydrogen bond)
M22 antibody (chain L) Y185 N-term polar (hydrogen bond)
M22 antibody (chain L) Y185 N-term polar (hydrogen bond)
M22 antibody (chain L) N208 N-term polar (hydrogen bond)
M22 antibody (chain L) N208 N-term polar (hydrogen bond)
M22 antibody (chain L) K209 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) Q235 N-term polar (hydrogen bond)
M22 antibody (chain L) I253 N-term Van der Waals
M22 antibody (chain L) R255 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) R274 N-term polar (charge-assisted hydrogen bond)
M22 antibody (chain L) D276 N-term polar (charge-assisted hydrogen bond)
ML-109 S505 3.36x36 TM3 polar (hydrogen bond)
ML-109 E506 3.37x37 TM3 polar (charge-assisted hydrogen bond)
ML-109 L570 45.51x51 ECL2 polar (hydrogen bond)
ML-109 P571 45.52x52 ECL2 polar (hydrogen bond)
ML-109 M572 ECL2 polar (hydrogen bond)
ML-109 M572 ECL2 polar (hydrogen bond with backbone)
ML-109 T574 ECL2 Van der Waals
ML-109 I583 5.40x40 TM5 polar (hydrogen bond)
ML-109 V586 5.43x43 TM5 polar (hydrogen bond)
ML-109 L587 5.44x44 TM5 polar (hydrogen bond)
ML-109 I640 6.51x51 TM6 polar (hydrogen bond)
ML-109 Y643 6.54x54 TM6 polar (hydrogen bond)
ML-109 A644 6.55x55 TM6 polar (hydrogen bond with backbone)
ML-109 A644 6.55x55 TM6 Van der Waals
ML-109 A647 6.58x58 TM6 Van der Waals
ML-109 A647 6.58x58 TM6 hydrophobic
ML-109 I648 6.59x59 TM6 Van der Waals
ML-109 I648 6.59x59 TM6 polar (hydrogen bond with backbone)
ML-109 P652 ECL3 Van der Waals
ML-109 I654 ECL3 Van der Waals
ML-109 I654 ECL3 polar (hydrogen bond with backbone)
ML-109 T655 ECL3 polar (hydrogen bond)
ML-109 V656 ECL3 polar (hydrogen bond with backbone)
ML-109 V656 ECL3 polar (hydrogen bond)
ML-109 S659 7.34x33 TM7 polar (hydrogen bond)
ML-109 S659 7.34x33 TM7 polar (hydrogen bond with backbone)
ML-109 L662 7.37x36 TM7 polar (hydrogen bond)
ML-109 L663 7.38x37 TM7 Van der Waals
ML-109 L663 7.38x37 TM7 polar (hydrogen bond with backbone)
ML-109 Y667 7.42x41 TM7 polar (hydrogen bond)

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

Download PDB file

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

Download PDB file

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
TM3
3x36 3.36x36 S505
3x37 3.37x37 E506
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
7x33 7.34x33 S659
7x36 7.37x36 L662
7x37 7.38x37 L663
7x41 7.42x41 Y667