PDB
6LFL
Resolution
3.2 Å
Released
Sept. 2, 2020
Receptor
CXCR2
Class
A
Species
Homo sapiens
Ligand
CHEMBL6177228
Function
Allosteric antagonist
Reference
10.1038/S41586-020-2492-5

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL6177228 I73 1.57x57 TM1 hydrophobic
CHEMBL6177228 S81 2.37x37 TM2 Van der Waals
CHEMBL6177228 S81 2.37x37 TM2 polar (hydrogen bond)
CHEMBL6177228 T83 2.39x39 TM2 Van der Waals
CHEMBL6177228 T83 2.39x39 TM2 polar (hydrogen bond)
CHEMBL6177228 D84 2.40x40 TM2 polar (charge-assisted hydrogen bond)
CHEMBL6177228 L87 2.43x43 TM2 hydrophobic
CHEMBL6177228 L87 2.43x43 TM2 Van der Waals
CHEMBL6177228 R144 3.50x50 TM3 polar (charge-assisted hydrogen bond)
CHEMBL6177228 E249 6.33x33 TM6 Van der Waals
CHEMBL6177228 V252 6.36x36 TM6 Van der Waals
CHEMBL6177228 I253 6.37x37 TM6 hydrophobic
CHEMBL6177228 I253 6.37x37 TM6 Van der Waals
CHEMBL6177228 Y314 7.53x53 TM7 hydrophobic
CHEMBL6177228 Y314 7.53x53 TM7 Van der Waals
CHEMBL6177228 G318 8.47x47 H8 Van der Waals
CHEMBL6177228 G318 8.47x47 H8 polar (hydrogen bond with backbone)
CHEMBL6177228 Q319 8.48x48 H8 Van der Waals
CHEMBL6177228 K320 8.49x49 H8 polar (charge-assisted hydrogen bond)
CHEMBL6177228 K320 8.49x49 H8 polar (hydrogen bond with backbone)
CHEMBL6177228 F321 8.50x50 H8 polar (hydrogen bond with backbone)
CHEMBL6177228 F321 8.50x50 H8 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
CXCR2
TM1
1x57 1.57x57 I73
TM2
2x37 2.37x37 S81
2x39 2.39x39 T83
2x40 2.40x40 D84
2x43 2.43x43 L87
TM3
3x50 3.50x50 R144
TM6
6x33 6.33x33 A249
6x36 6.36x36 V252
6x37 6.37x37 I253
TM7
7x53 7.53x53 Y314
H8
8x47 8.47x47 G318
8x48 8.48x48 Q319
8x49 8.49x49 K320
8x50 8.50x50 F321