PDB
3OE8
Resolution
3.1 Å
Released
Oct. 27, 2010
Receptor
CXCR4
Class
A
Species
Homo sapiens
Ligand
isothiourea-1t
Function
Antagonist
Reference
10.1126/SCIENCE.1194396

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Ligand Amino Acid Generic Number Segment Interaction Type
isothiourea-1t W94 2.60x60 TM2 hydrophobic
isothiourea-1t D97 2.63x63 TM2 polar (charge-assisted hydrogen bond)
isothiourea-1t W102 23.50x50 ECL1 Van der Waals
isothiourea-1t W102 23.50x50 ECL1 hydrophobic
isothiourea-1t V112 3.28x28 TM3 Van der Waals
isothiourea-1t H113 3.29x29 TM3 Van der Waals
isothiourea-1t Y116 3.32x32 TM3 hydrophobic
isothiourea-1t Y116 3.32x32 TM3 Van der Waals
isothiourea-1t C186 45.50x50 ECL2 polar (hydrogen bond with backbone)
isothiourea-1t C186 45.50x50 ECL2 Van der Waals
isothiourea-1t E288 7.39x38 TM7 polar (charge-assisted hydrogen bond)

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

GPCRdb(A)
GPCRdb(A)
CXCR4
TM2
2x60 2.60x60 W94
2x63 2.63x63 D97
ECL1
23x50 23.50x50 W102
TM3
3x28 3.28x28 V112
3x29 3.29x29 H113
3x32 3.32x32 Y116
ECL2
45x50 45.50x50 C186
TM7
7x38 7.39x38 E288