PDB
5V56
Resolution
2.9 Å
Released
May 24, 2017
Receptor
SMO
Class
F
Species
Homo sapiens
Ligand
TC114
Function
Antagonist
Reference
10.1038/NCOMMS15383

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Ligand Amino Acid Generic Number Segment Interaction Type
TC114 N219 N-term polar (hydrogen bond)
TC114 N219 N-term Van der Waals
TC114 F222 N-term Van der Waals
TC114 M230 1.32x32 TM1 hydrophobic
TC114 M230 1.32x32 TM1 Van der Waals
TC114 W281 2.58x58 TM2 Van der Waals
TC114 W281 2.58x58 TM2 aromatic (edge-to-face)
TC114 M301 ECL1 Van der Waals
TC114 D384 ECL2 Van der Waals
TC114 V386 ECL2 Van der Waals
TC114 V386 ECL2 hydrophobic
TC114 S387 ECL2 Van der Waals
TC114 F391 45.51x51 ECL2 hydrophobic
TC114 F391 45.51x51 ECL2 Van der Waals
TC114 Y394 ECL2 Van der Waals
TC114 Y394 ECL2 aromatic (edge-to-face)
TC114 K395 ECL2 polar (charge-assisted hydrogen bond)
TC114 R400 5.43x44 TM5 polar (charge-assisted hydrogen bond)
TC114 H470 6.51x51 TM6 aromatic (edge-to-face)
TC114 H470 6.51x51 TM6 Van der Waals
TC114 Q477 6.58x58 TM6 Van der Waals
TC114 W480 6.61x61 TM6 polar (hydrogen bond with backbone)
TC114 W480 6.61x61 TM6 Van der Waals
TC114 E481 6.62x62 TM6 polar (hydrogen bond with backbone)
TC114 E481 6.62x62 TM6 Van der Waals
TC114 F484 6.65x65 TM6 Van der Waals
TC114 F484 6.65x65 TM6 aromatic (face-to-face)
TC114 P513 ECL3 hydrophobic
TC114 P513 ECL3 Van der Waals
TC114 E518 7.38x38 TM7 polar (charge-assisted hydrogen bond)
TC114 N521 7.41x41 TM7 Van der Waals
TC114 L522 7.42x42 TM7 Van der Waals
TC114 L522 7.42x42 TM7 hydrophobic

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

GPCRdb(A)
GPCRdb(F)
SMO
TM1
1x35 1.32x32 M230
TM2
2x57 2.58x58 W281
ECL2
45x51 45.51x51 F391
TM5
5x40 5.43x44 R400
TM6
6x55 6.51x51 H470
6x62 6.58x58 Q477
6x65 6.61x61 W480
6x66 6.62x62 E481
6x69 6.65x65 F484
TM7
7x35 7.38x38 E518
7x38 7.41x41 N521
7x39 7.42x42 L522