PDB
7F4I
Resolution
3.1 Å
Released
Sept. 8, 2021
Receptor
MC1
Class
A
Species
Homo sapiens
Ligands
SHU9119
Calcium
Function
Agonist (partial)
PAM
Reference
10.1038/S41422-021-00557-Y
SHU9119 Calcium

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Ligand Amino Acid Generic Number Segment Interaction Type
SHU9119 F45 1.39x39 TM1 hydrophobic
SHU9119 E94 2.60x60 TM2 polar (charge-assisted hydrogen bond)
Calcium E94 2.60x60 TM2 polar (charge-charge)
SHU9119 T95 2.61x61 TM2 polar (hydrogen bond)
SHU9119 V97 2.63x63 TM2 Van der Waals
SHU9119 I98 2.64x64 TM2 hydrophobic
SHU9119 I98 2.64x64 TM2 Van der Waals
SHU9119 L113 3.21x21 TM3 hydrophobic
SHU9119 D117 3.25x25 TM3 Van der Waals
Calcium D117 3.25x25 TM3 polar (charge-charge)
Calcium D121 3.29x29 TM3 polar (charge-charge)
SHU9119 D121 3.29x29 TM3 polar (charge-assisted hydrogen bond)
SHU9119 C125 3.33x33 TM3 hydrophobic
SHU9119 C125 3.33x33 TM3 Van der Waals
SHU9119 M128 3.36x36 TM3 Van der Waals
SHU9119 I180 4.61x61 TM4 Van der Waals
SHU9119 Y183 ECL2 Van der Waals
SHU9119 Y183 ECL2 polar (hydrogen bond with backbone)
SHU9119 L189 5.40x40 TM5 hydrophobic
SHU9119 L189 5.40x40 TM5 Van der Waals
SHU9119 L192 5.43x43 TM5 Van der Waals
SHU9119 L192 5.43x43 TM5 hydrophobic
SHU9119 F257 6.51x51 TM6 hydrophobic
SHU9119 F257 6.51x51 TM6 Van der Waals
SHU9119 H260 6.54x54 TM6 Van der Waals
SHU9119 L261 6.55x55 TM6 Van der Waals
SHU9119 L261 6.55x55 TM6 hydrophobic
SHU9119 I264 6.58x58 TM6 Van der Waals
SHU9119 F280 7.35x34 TM7 hydrophobic
SHU9119 F280 7.35x34 TM7 Van der Waals
SHU9119 L284 7.39x38 TM7 Van der Waals
SHU9119 L284 7.39x38 TM7 hydrophobic

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

GPCRdb(A)
GPCRdb(A)
MC1 receptor
TM1
1x39 1.39x39 F45
TM2
2x60 2.60x60 E94
2x61 2.61x61 T95
2x63 2.63x63 V97
2x64 2.64x64 I98
TM3
3x21 3.21x21 L113
3x25 3.25x25 D117
3x29 3.29x29 D121
3x33 3.33x33 C125
3x36 3.36x36 M128
TM4
4x61 4.61x61 I180
TM5
5x40 5.40x40 L189
5x43 5.43x43 L192
TM6
6x51 6.51x51 F257
6x54 6.54x54 H260
6x55 6.55x55 L261
6x58 6.58x58 I264
TM7
7x34 7.35x34 F280
7x38 7.39x38 L284