PDB
8U4R
Resolution
3.1 Å
Released
March 13, 2024
Receptor
CXCR4
Class
A
Species
Homo sapiens
Ligands
REGN7663 Fab (chain B)
REGN7663 Fab (chain L)
Function
Inverse agonist
Inverse agonist
Reference
10.1038/S41594-024-01397-1
REGN7663 Fab (chain B) REGN7663 Fab (chain L)

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Ligand Amino Acid Generic Number Segment Interaction Type
REGN7663 Fab (chain B) M24 N-term Van der Waals
REGN7663 Fab (chain B) M24 N-term hydrophobic
REGN7663 Fab (chain B) K25 N-term Van der Waals
REGN7663 Fab (chain B) E26 N-term polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain B) P27 N-term hydrophobic
REGN7663 Fab (chain B) P27 N-term Van der Waals
REGN7663 Fab (chain B) C28 N-term Van der Waals
REGN7663 Fab (chain L) F29 N-term Van der Waals
REGN7663 Fab (chain B) F29 N-term aromatic (face-to-face)
REGN7663 Fab (chain B) F29 N-term Van der Waals
REGN7663 Fab (chain L) F29 N-term hydrophobic
REGN7663 Fab (chain B) R30 N-term polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain B) R30 N-term polar (hydrogen bond with backbone)
REGN7663 Fab (chain L) E32 N-term polar (hydrogen bond with backbone)
REGN7663 Fab (chain L) E32 N-term Van der Waals
REGN7663 Fab (chain B) E32 N-term polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain L) N33 N-term Van der Waals
REGN7663 Fab (chain L) A34 N-term Van der Waals
REGN7663 Fab (chain B) E179 ECL2 Van der Waals
REGN7663 Fab (chain B) E179 ECL2 polar (hydrogen bond with backbone)
REGN7663 Fab (chain B) A180 ECL2 hydrophobic
REGN7663 Fab (chain B) A180 ECL2 Van der Waals
REGN7663 Fab (chain B) D181 ECL2 polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain L) D181 ECL2 polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain L) D182 ECL2 polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain B) R183 ECL2 Van der Waals
REGN7663 Fab (chain B) I185 ECL2 hydrophobic
REGN7663 Fab (chain B) I185 ECL2 Van der Waals
REGN7663 Fab (chain B) D187 45.51x51 ECL2 polar (charge-assisted hydrogen bond)
REGN7663 Fab (chain B) R188 45.52x52 ECL2 Van der Waals
REGN7663 Fab (chain B) R188 45.52x52 ECL2 polar (hydrogen bond with backbone)
REGN7663 Fab (chain B) F189 ECL2 Van der Waals
REGN7663 Fab (chain B) F189 ECL2 hydrophobic
REGN7663 Fab (chain B) Y190 ECL2 hydrophobic
REGN7663 Fab (chain B) Y190 ECL2 Van der Waals
REGN7663 Fab (chain B) P191 ECL2 Van der Waals
REGN7663 Fab (chain B) P191 ECL2 polar (hydrogen bond with backbone)
REGN7663 Fab (chain B) N192 ECL2 Van der Waals
REGN7663 Fab (chain B) D193 5.32x33 TM5 Van der Waals
REGN7663 Fab (chain B) W195 5.34x35 TM5 Van der Waals
REGN7663 Fab (chain B) Y255 6.51x51 TM6 Van der Waals
REGN7663 Fab (chain B) E288 7.39x38 TM7 polar (charge-assisted hydrogen bond)

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Download PDB file

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
ECL2
45x51 45.51x51 D187
45x52 45.52x52 R188
TM5
5x33 5.32x33 D193
5x35 5.34x35 W195
TM6
6x51 6.51x51 Y255
TM7
7x38 7.39x38 E288