PDB
4JKV
Resolution
2.5 Å
Released
April 24, 2013
Receptor
SMO
Class
F
Species
Homo sapiens
Ligand
taladegib
Function
Antagonist
Reference
10.1038/NATURE12167

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