PDB
22XC
Resolution
3.3 Å
Released
April 22, 2026
Receptor
CXCR4
Class
A
Species
Homo sapiens
Ligand
Function
dCX1_001
Antagonist
Reference
10.1038/S41586-026-10656-8

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Ligand Amino Acid Generic Number Segment Interaction Type
dCX1_001 E26 N-term polar (charge-charge)
dCX1_001 P27 N-term hydrophobic
dCX1_001 R30 N-term polar (hydrogen bond)
dCX1_001 D97 2.63x63 TM2 polar (charge-charge)
dCX1_001 N176 ECL2 hydrophobic
dCX1_001 V177 ECL2 Van der Waals
dCX1_001 S178 ECL2 Van der Waals
dCX1_001 E179 ECL2 polar (hydrogen bond with backbone)
dCX1_001 A180 ECL2 hydrophobic
dCX1_001 D181 ECL2 polar (hydrogen bond)
dCX1_001 I185 ECL2 Van der Waals
dCX1_001 D187 45.51x51 ECL2 polar (charge-charge)
dCX1_001 R188 45.52x52 ECL2 Van der Waals
dCX1_001 F189 ECL2 hydrophobic
dCX1_001 Y190 ECL2 polar (hydrogen bond with backbone)
dCX1_001 P191 ECL2 Van der Waals
dCX1_001 N192 5.31x32 TM5 Van der Waals
dCX1_001 D193 5.32x33 TM5 Van der Waals
dCX1_001 V196 5.35x36 TM5 hydrophobic
dCX1_001 Q200 5.39x40 TM5 Van der Waals
dCX1_001 D262 6.58x58 TM6 polar (hydrogen bond)
dCX1_001 L266 6.62x62 TM6 hydrophobic
dCX1_001 E277 7.28x27 TM7 Van der Waals
dCX1_001 H281 7.32x31 TM7 Van der Waals

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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
2x63 2.63x63 D97
ECL2
45x51 45.51x51 D187
45x52 45.52x52 R188
TM5
5x33 5.32x33 D193
5x36 5.35x36 V196
5x40 5.39x40 Q200
TM6
6x58 6.58x58 D262
6x62 6.62x62 L266
TM7
7x27 7.28x27 E277
7x31 7.32x31 H281