Structure information

CCR6

PROTEIN CLASS

Class A (Rhodopsin)

PDB CODE

9D3E

SPECIES

Homo sapiens

RESOLUTION

3.020

PREFERRED CHAIN

A

REFERENCE

PUBLICATION DATE

Sept. 11, 2024

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Ligand Interaction Browser

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Ligand Amino Acid Generic Number Segment Interaction Type
Ligand Amino Acid Generic Number Segment Interaction Type
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide F71 1.57x57 TM1 hydrophobic
OXM2 F71 1.57x57 TM1 hydrophobic
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide Y74 1.60x60 TM1 hydrophobic
OXM2 Y74 1.60x60 TM1 hydrophobic
OXM2 S79 2.37x37 TM2 polar (hydrogen bond)
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide S79 2.37x37 TM2 polar (hydrogen bond)
OXM2 T81 2.39x39 TM2 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide T81 2.39x39 TM2 Van der Waals
OXM2 D82 2.40x40 TM2 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide D82 2.40x40 TM2 Van der Waals
OXM2 L85 2.43x43 TM2 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide L85 2.43x43 TM2 Van der Waals
OXM2 L85 2.43x43 TM2 hydrophobic
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide L85 2.43x43 TM2 hydrophobic
OXM2 R143 3.50x50 TM3 polar (charge-assisted hydrogen bond)
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide R143 3.50x50 TM3 polar (charge-assisted hydrogen bond)
OXM2 A364 6.33x33 TM6 Van der Waals
OXM2 A364 6.33x33 TM6 hydrophobic
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide A364 6.33x33 TM6 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide A364 6.33x33 TM6 hydrophobic
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide V367 6.36x36 TM6 Van der Waals
OXM2 V367 6.36x36 TM6 Van der Waals
OXM2 I368 6.37x37 TM6 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide I368 6.37x37 TM6 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide I368 6.37x37 TM6 hydrophobic
OXM2 I368 6.37x37 TM6 hydrophobic
OXM2 Y428 7.53x53 TM7 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide Y428 7.53x53 TM7 hydrophobic
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide Y428 7.53x53 TM7 Van der Waals
OXM2 Y428 7.53x53 TM7 hydrophobic
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide G432 8.47x47 H8 Van der Waals
OXM2 G432 8.47x47 H8 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide K434 8.49x49 H8 polar (charge-assisted hydrogen bond)
OXM2 K434 8.49x49 H8 polar (charge-assisted hydrogen bond)
OXM2 F435 8.50x50 H8 polar (hydrogen bond with backbone)
OXM2 F435 8.50x50 H8 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide F435 8.50x50 H8 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide F435 8.50x50 H8 polar (hydrogen bond with backbone)
OXM2 Y438 8.53x53 H8 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide Y438 8.53x53 H8 Van der Waals
4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide Y438 8.53x53 H8 hydrophobic
OXM2 Y438 8.53x53 H8 hydrophobic

Ligands

4-[[3,4-Dioxo-2-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]cyclobuten-1-yl]amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

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OXM2

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Residue Diagrams

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
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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
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Residue Table


GPCRdb(A)
GPCRdb(A)
CCR6
TM1
1x57 1.57x57 F71
1x60 1.60x60 Y74
TM2
2x37 2.37x37 S79
2x39 2.39x39 T81
2x40 2.40x40 D82
2x43 2.43x43 L85
TM3
3x50 3.50x50 R143
TM6
6x33 6.33x33 A252
6x36 6.36x36 V255
6x37 6.37x37 I256
TM7
7x53 7.53x53 Y316
H8
8x47 8.47x47 G320
8x49 8.49x49 K322
8x50 8.50x50 F323
8x53 8.53x53 Y326