PDB
9D3G
Resolution
3.3 Å
Released
Sept. 11, 2024
Receptor
CCR6
Class
A
Species
Homo sapiens
Ligands
CHEMBL6177228
OXM1
Function
Allosteric antagonist
Allosteric antagonist
Reference
—
CHEMBL6177228 OXM1

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Ligand Amino Acid Generic Number Segment Interaction Type
CHEMBL6177228 F71 1.57x57 TM1 hydrophobic
CHEMBL6177228 Y74 ICL1 hydrophobic
CHEMBL6177228 A77 12.50x50 ICL1 hydrophobic
CHEMBL6177228 S79 2.37x37 TM2 polar (hydrogen bond)
CHEMBL6177228 D82 2.40x40 TM2 polar (charge-assisted hydrogen bond)
CHEMBL6177228 L85 2.43x43 TM2 hydrophobic
CHEMBL6177228 L85 2.43x43 TM2 Van der Waals
OXM1 K122 3.29x29 TM3 polar (charge-assisted hydrogen bond)
OXM1 Y125 3.32x32 TM3 Van der Waals
OXM1 A126 3.33x33 TM3 hydrophobic
OXM1 A126 3.33x33 TM3 Van der Waals
OXM1 F129 3.36x36 TM3 hydrophobic
OXM1 N130 3.37x37 TM3 Van der Waals
OXM1 N130 3.37x37 TM3 polar (hydrogen bond)
CHEMBL6177228 R143 3.50x50 TM3 polar (charge-assisted hydrogen bond)
OXM1 I178 4.56x56 TM4 Van der Waals
OXM1 T182 4.60x61 TM4 Van der Waals
OXM1 N186 ECL2 Van der Waals
OXM1 L215 5.39x40 TM5 hydrophobic
OXM1 L215 5.39x40 TM5 Van der Waals
OXM1 L219 5.43x44 TM5 hydrophobic
OXM1 L219 5.43x44 TM5 Van der Waals
OXM1 F223 5.47x47 TM5 Van der Waals
OXM1 F223 5.47x47 TM5 aromatic (face-to-edge)
CHEMBL6177228 A364 6.33x33 TM6 hydrophobic
CHEMBL6177228 A364 6.33x33 TM6 Van der Waals
CHEMBL6177228 I368 6.37x37 TM6 hydrophobic
CHEMBL6177228 I368 6.37x37 TM6 Van der Waals
OXM1 N383 6.52x52 TM6 polar (hydrogen bond)
OXM1 M384 6.53x53 TM6 Van der Waals
OXM1 L386 6.55x55 TM6 Van der Waals
OXM1 L386 6.55x55 TM6 hydrophobic
OXM1 L387 6.56x56 TM6 Van der Waals
OXM1 L387 6.56x56 TM6 hydrophobic
CHEMBL6177228 Y428 7.53x53 TM7 hydrophobic
CHEMBL6177228 Y428 7.53x53 TM7 Van der Waals
CHEMBL6177228 K434 8.49x49 H8 Van der Waals
CHEMBL6177228 F435 8.50x50 H8 polar (hydrogen bond with backbone)
CHEMBL6177228 F435 8.50x50 H8 Van der Waals

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

GPCRdb(A)
GPCRdb(A)
CCR6
TM1
1x57 1.57x57 F71
ICL1
12x50 12.50x50 A77
TM2
2x37 2.37x37 S79
2x40 2.40x40 D82
2x43 2.43x43 L85
TM3
3x29 3.29x29 K122
3x32 3.32x32 Y125
3x33 3.33x33 A126
3x36 3.36x36 F129
3x37 3.37x37 N130
3x50 3.50x50 R143
TM4
4x56 4.56x56 I178
4x61 4.60x61 T182
TM5
5x40 5.39x40 L215
5x44 5.43x44 L219
5x47 5.47x47 F223
TM6
6x33 6.33x33 A252
6x37 6.37x37 I256
6x52 6.52x52 N271
6x53 6.53x53 M272
6x55 6.55x55 L274
6x56 6.56x56 L275
TM7
7x53 7.53x53 Y316
H8
8x49 8.49x49 K322
8x50 8.50x50 F323