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

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Ligand Amino Acid Generic Number Segment Interaction Type
dCX1_001 P27 N-term hydrophobic
dCX1_001 R30 N-term polar (charge-assisted hydrogen bond)
dCX1_001 D97 2.63x63 TM2 Van der Waals
dCX1_001 N176 ECL2 Van der Waals
dCX1_001 V177 ECL2 Van der Waals
dCX1_001 S178 ECL2 Van der Waals
dCX1_001 E179 ECL2 Van der Waals
dCX1_001 E179 ECL2 polar (hydrogen bond with backbone)
dCX1_001 A180 ECL2 Van der Waals
dCX1_001 A180 ECL2 hydrophobic
dCX1_001 D181 ECL2 polar (charge-assisted hydrogen bond)
dCX1_001 D187 45.51x51 ECL2 polar (charge-assisted hydrogen bond)
dCX1_001 F189 ECL2 Van der Waals
dCX1_001 F189 ECL2 hydrophobic
dCX1_001 Y190 ECL2 Van der Waals
dCX1_001 Y190 ECL2 polar (hydrogen bond with backbone)
dCX1_001 P191 ECL2 hydrophobic
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 D262 6.58x58 TM6 polar (charge-assisted hydrogen bond)
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
TM5
5x33 5.32x33 D193
5x36 5.35x36 V196
TM6
6x58 6.58x58 D262
TM7
7x31 7.32x31 H281